Showing metabocard for 2-methyl-3-sulfanylbutan-1-ol (MMDBc0054177)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:57:27 UTC
Update Date2022-09-01 02:27:41 UTC
Metabolite IDMMDBc0054177
Metabolite Identification
Common Name2-methyl-3-sulfanylbutan-1-ol
Description2-methyl-3-sulfanylbutan-1-ol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 2-methyl-3-sulfanylbutan-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa50b251f18>


  Mrv1572004191601502D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fa50b251f18>

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3D SDF for #<Metabolite:0x00007fa50b251f18>

  Mrv1572004191601502D          

  7  6  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054177

> <DATABASE_NAME>
MIME

> <SMILES>
CC(S)C(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3

> <INCHI_KEY>
RFMHFOPFUZZBAD-UHFFFAOYSA-N

> <FORMULA>
C5H12OS

> <MOLECULAR_WEIGHT>
120.21

> <EXACT_MASS>
120.06088618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.669834281604835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-sulfanylbutan-1-ol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.8947706740000001

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.507453870022069

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.048778235640432

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6038036132034827

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.332

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-sulfanylbutan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fa50b251f18>
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PDB for #<Metabolite:0x00007fa50b251f18>
HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    6                                                       
CONECT    4    1    3    5                                                  
CONECT    5    2    4    7                                                  
CONECT    6    3                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for #<Metabolite:0x00007fa50b251f18>
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SMILES for #<Metabolite:0x00007fa50b251f18>
CC(S)C(C)CO
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INCHI for #<Metabolite:0x00007fa50b251f18>
InChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3
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Synonyms
ValueSource
2-Methyl-3-sulphanylbutan-1-olGenerator
Molecular FormulaC5H12OS
Average Mass120.21
Monoisotopic Mass120.06088618
IUPAC Name2-methyl-3-sulfanylbutan-1-ol
Traditional Name2-methyl-3-sulfanylbutan-1-ol
CAS Registry NumberNot Available
SMILES
CC(S)C(C)CO
InChI Identifier
InChI=1S/C5H12OS/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3
InChI KeyRFMHFOPFUZZBAD-UHFFFAOYSA-N