Showing metabocard for 2-methyltetrahydrothiophen-3-one (MMDBc0033490)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:50:49 UTC
Update Date2024-04-30 20:10:36 UTC
Metabolite IDMMDBc0033490
Metabolite Identification
Common Name2-methyltetrahydrothiophen-3-one
DescriptionxI-Dihydro-2-methyl-3(2H)-thiophenone, also known as 2-methyltetrahydrothiophen-3-one, and 2-methylthiolan-3-one, is a member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has a role as a flavouring agent and as a metabolite. It is a member of tetrahydrothiophenes and a cyclic ketone. It derives from a hydride of a tetrahydrothiophene. xI-Dihydro-2-methyl-3(2H)-thiophenone is a berry-like, cabbage-like, and fruity-like tasting compound.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fed153ea1e8>


  Mrv1652305271900332D          

  7  7  0  0  0  0            999 V2000
   -0.0159   -1.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.0602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fed153ea1e8>

HMDB0038556
     RDKit          3D
xI-Dihydro-2-methyl-3(2H)-thiophenone
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0611   -0.1675    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    0.4876   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.4283    0.9148 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.5352    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -0.3477   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -0.5656   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -1.5453   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.2471    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    0.0219   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    0.2688    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.1066   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.0333    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.3130    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.0865   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.3416   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007fed153ea1e8>


  Mrv1652305271900332D          

  7  7  0  0  0  0            999 V2000
   -0.0159   -1.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0472    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    1.0602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033490

> <DATABASE_NAME>
MIME

> <SMILES>
CC1SCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3

> <INCHI_KEY>
YMZZPMVKABUEBL-UHFFFAOYSA-N

> <FORMULA>
C5H8OS

> <MOLECULAR_WEIGHT>
116.181

> <EXACT_MASS>
116.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.048667453731408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylthiolan-3-one

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
1.1231824766666665

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.013020403938757

> <JCHEM_PKA_STRONGEST_BASIC>
-7.62472403177857

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
31.3584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylthiolan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fed153ea1e8>

HMDB0038556
     RDKit          3D
xI-Dihydro-2-methyl-3(2H)-thiophenone
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0611   -0.1675    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    0.4876   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.4283    0.9148 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    0.5352    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -0.3477   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -0.5656   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -1.5453   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.2471    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    0.0219   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    0.2688    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    1.1066   -1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.0333    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    1.3130    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.0865   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.3416   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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PDB for #<Metabolite:0x00007fed153ea1e8>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0      -0.030  -1.979   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.499  -0.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.955  -0.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.955   1.512   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -0.484   1.979   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       0.414   0.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.955   0.724   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00007fed153ea1e8>

COMPND    HMDB0038556
HETATM    1  C1  UNL     1       2.061  -0.167   0.167  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.833   0.488  -0.417  1.00  0.00           C  
HETATM    3  S1  UNL     1       0.032   1.428   0.915  1.00  0.00           S  
HETATM    4  C3  UNL     1      -1.562   0.535   0.863  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.493  -0.348  -0.331  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.141  -0.566  -0.763  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.247  -1.545  -1.384  1.00  0.00           O  
HETATM    8  H1  UNL     1       1.887  -1.247   0.345  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.906   0.022  -0.522  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.325   0.269   1.173  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.041   1.107  -1.295  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.716  -0.033   1.807  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.341   1.313   0.720  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.095   0.086  -1.166  1.00  0.00           H  
HETATM   15  H8  UNL     1      -1.983  -1.342  -0.111  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    6   11
CONECT    3    4
CONECT    4    5   12   13
CONECT    5    6   14   15
CONECT    6    7    7
END
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SMILES for #<Metabolite:0x00007fed153ea1e8>

CC1SCCC1=O
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INCHI for #<Metabolite:0x00007fed153ea1e8>

InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
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Synonyms
ValueSource
2-Methyltetrahydrothiophen-3-oneChEBI
Molecular FormulaC5H8OS
Average Mass116.181
Monoisotopic Mass116.029585568
IUPAC Name2-methylthiolan-3-one
Traditional Name2-methylthiolan-3-one
CAS Registry Number13679-85-1
SMILES
CC1SCCC1=O
InChI Identifier
InChI=1S/C5H8OS/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
InChI KeyYMZZPMVKABUEBL-UHFFFAOYSA-N