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Showing metabocard for 5-Methyl-3-thiophenethiol (HMDB0039788)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:19:38 UTC
Update Date2023-02-21 17:27:09 UTC
HMDB IDHMDB0039788
Secondary Accession Numbers
  • HMDB39788
Metabolite Identification
Common Name5-Methyl-3-thiophenethiol
Description5-Methyl-3-thiophenethiol belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 5-Methyl-3-thiophenethiol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039788 (5-Methyl-3-thiophenethiol)

  Mrv0541 05061311242D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for HMDB0039788 (5-Methyl-3-thiophenethiol)

HMDB0039788
     RDKit          3D
5-Methyl-3-thiophenethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3710   -0.1730    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.2247    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.5281   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    0.0297   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.8330   -0.8310 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    1.3156    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.6985    0.5384 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.9088   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -0.5666    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.7548    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -1.5603   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.4032    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    1.9497    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0039788 (5-Methyl-3-thiophenethiol)

  Mrv0541 05061311242D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039788

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(S)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6S2/c1-4-2-5(6)3-7-4/h2-3,6H,1H3

> <INCHI_KEY>
AKXPXNGITUAYOF-UHFFFAOYSA-N

> <FORMULA>
C5H6S2

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
129.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.751872633610642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylthiophene-3-thiol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.492755758

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.379807941878165

> <JCHEM_PKA_STRONGEST_BASIC>
-7.406756780141146

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.2299

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylthiophene-3-thiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0039788 (5-Methyl-3-thiophenethiol)

HMDB0039788
     RDKit          3D
5-Methyl-3-thiophenethiol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.3710   -0.1730    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140    0.2247    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.5281   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    0.0297   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -0.8330   -0.8310 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    1.3156    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    1.6985    0.5384 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -0.9088   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -0.5666    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.7548    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -1.5603   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -1.4032    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    1.9497    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0039788 (5-Methyl-3-thiophenethiol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.735  -1.536   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    7                                                       
CONECT    4    1    2    7                                                  
CONECT    5    2    3    6                                                  
CONECT    6    5                                                            
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0039788 (5-Methyl-3-thiophenethiol)

COMPND    HMDB0039788
HETATM    1  C1  UNL     1      -2.371  -0.173   0.158  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.914   0.225   0.098  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.147  -0.528  -0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.358   0.030  -0.297  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.868  -0.833  -0.831  1.00  0.00           S  
HETATM    6  C5  UNL     1       1.450   1.316   0.166  1.00  0.00           C  
HETATM    7  S2  UNL     1      -0.170   1.699   0.538  1.00  0.00           S  
HETATM    8  H1  UNL     1      -2.538  -0.909  -0.639  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.545  -0.567   1.177  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.972   0.755   0.030  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.059  -1.560  -0.684  1.00  0.00           H  
HETATM   12  H5  UNL     1       3.402  -1.403   0.340  1.00  0.00           H  
HETATM   13  H6  UNL     1       2.347   1.950   0.274  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    7
CONECT    3    4   11
CONECT    4    5    6    6
CONECT    5   12
CONECT    6    7   13
END
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SMILES for HMDB0039788 (5-Methyl-3-thiophenethiol)

CC1=CC(S)=CS1
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INCHI for HMDB0039788 (5-Methyl-3-thiophenethiol)

InChI=1S/C5H6S2/c1-4-2-5(6)3-7-4/h2-3,6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-mercapto-5-MethylthiopheneHMDB
Chemical FormulaC5H6S2
Average Molecular Weight130.231
Monoisotopic Molecular Weight129.991091572
IUPAC Name5-methylthiophene-3-thiol
Traditional Name5-methylthiophene-3-thiol
CAS Registry Number2634-17-5
SMILES
CC1=CC(S)=CS1
InChI Identifier
InChI=1S/C5H6S2/c1-4-2-5(6)3-7-4/h2-3,6H,1H3
InChI KeyAKXPXNGITUAYOF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiophene
  • Arylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility226.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019438
KNApSAcK IDNot Available
Chemspider ID30777369
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55295495
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1880311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .