Showing metabocard for benzylthiol (MMDBc0054358)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:08:30 UTC
Update Date2024-04-30 20:52:46 UTC
Metabolite IDMMDBc0054358
Metabolite Identification
Common Namebenzylthiol
DescriptionPhenylmethanethiol, also known as alpha-mercaptotoluene or alpha-toluenethiol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenylmethanethiol is an alliaceous, coffee, and garlic tasting compound. Phenylmethanethiol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Phenylmethanethiol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fa50b8dd5f8>


  Mrv0541 02241216292D          

  8  8  0  0  0  0            999 V2000
    1.0727    1.2383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa50b8dd5f8>

HMDB0029633
     RDKit          3D
Phenylmethanethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9919    0.3888    0.7081 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.6647   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    0.2253   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -1.0585   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -1.4142   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.4975    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.7775    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.1580    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.8090    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.1154   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    1.7487   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.7845   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.4161   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.7748    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.5054    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    2.1707    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007fa50b8dd5f8>


  Mrv0541 02241216292D          

  8  8  0  0  0  0            999 V2000
    1.0727    1.2383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054358

> <DATABASE_NAME>
MIME

> <SMILES>
SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <INCHI_KEY>
UENWRTRMUIOCKN-UHFFFAOYSA-N

> <FORMULA>
C7H8S

> <MOLECULAR_WEIGHT>
124.203

> <EXACT_MASS>
124.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.785797934410102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanethiol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.4572654446666666

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93118052784932

> <JCHEM_PKA_STRONGEST_BASIC>
-9.721234435270564

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.9025

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl mercaptan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fa50b8dd5f8>

HMDB0029633
     RDKit          3D
Phenylmethanethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9919    0.3888    0.7081 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.6647   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    0.2253   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -1.0585   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -1.4142   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.4975    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.7775    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.1580    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.8090    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.1154   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    1.7487   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.7845   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.4161   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.7748    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.5054    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    2.1707    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for #<Metabolite:0x00007fa50b8dd5f8>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       2.002   2.311   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       2.002   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.615  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.002  -1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.002  -0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007fa50b8dd5f8>

COMPND    HMDB0029633
HETATM    1  S1  UNL     1       2.992   0.389   0.708  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.826   0.665  -0.658  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.453   0.225  -0.307  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.012  -1.058  -0.551  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.290  -1.414  -0.199  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.138  -0.497   0.388  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.665   0.777   0.618  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.374   1.158   0.278  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.683  -0.809   1.366  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.122   0.115  -1.568  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.864   1.749  -0.896  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.665  -1.784  -1.009  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.656  -2.416  -0.381  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.146  -0.775   0.660  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.325   1.505   1.080  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.021   2.171   0.469  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8   16
END
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SMILES for #<Metabolite:0x00007fa50b8dd5f8>

SCC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fa50b8dd5f8>

InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
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Synonyms
ValueSource
(Mercaptomethyl)benzeneChEBI
alpha-MercaptotolueneChEBI
alpha-ToluenethiolChEBI
alpha-ToluolthiolChEBI
BenzenemethanethiolChEBI
Benzyl hydrosulfideChEBI
Benzyl mercaptanChEBI
BenzylthiolChEBI
Phenylmethyl mercaptanChEBI
Thiobenzyl alcoholChEBI
Toluene-alpha-thiolChEBI
a-MercaptotolueneGenerator
Α-mercaptotolueneGenerator
a-ToluenethiolGenerator
Α-toluenethiolGenerator
a-ToluolthiolGenerator
Α-toluolthiolGenerator
Benzyl hydrosulphideGenerator
Toluene-a-thiolGenerator
Toluene-α-thiolGenerator
(Mercaptomethyl)polystyreneHMDB
(Thiomethyl)benzeneHMDB
a-Toluenethiol, 8ciHMDB
alpha -MercaptotolueneHMDB
alpha -ToluenethiolHMDB
alpha -ToluolthiolHMDB
alpha -Tolyl mercaptanHMDB
alpha-mercapto-TolueneHMDB
alpha-Tolyl mercaptanHMDB
Benzenemethanethiol, 9ciHMDB
Benzyl thiolHMDB
BenzylhydrosulfideHMDB
Dodeoyl benzyl mercaptanHMDB
FEMA 2147HMDB
Mercaptomethyl, polymer-boundHMDB
Phenyl-methanethiolHMDB
Thiol, polymer-boundHMDB
PhenylmethanethiolChEBI
Molecular FormulaC7H8S
Average Mass124.203
Monoisotopic Mass124.034670946
IUPAC Namephenylmethanethiol
Traditional Namebenzyl mercaptan
CAS Registry NumberNot Available
SMILES
SCC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI KeyUENWRTRMUIOCKN-UHFFFAOYSA-N