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Showing metabocard for S-Methyl benzenecarbothioate (HMDB0029694)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:06 UTC
Update Date2023-02-21 17:19:03 UTC
HMDB IDHMDB0029694
Secondary Accession Numbers
  • HMDB29694
Metabolite Identification
Common NameS-Methyl benzenecarbothioate
DescriptionS-Methyl benzenecarbothioate belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. S-Methyl benzenecarbothioate is a cabbage, garlic, and potato tasting compound. Based on a literature review very few articles have been published on S-Methyl benzenecarbothioate.
Structure
Data?1676999943
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029694 (S-Methyl benzenecarbothioate)

  Mrv0541 02241216272D          

 10 10  0  0  0  0            999 V2000
   -0.3715   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for HMDB0029694 (S-Methyl benzenecarbothioate)

HMDB0029694
     RDKit          3D
S-Methyl benzenecarbothioate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.8351    0.5392    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.5232    0.8852 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -0.0175   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.3226   -1.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.1051   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    0.2257    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    0.1365    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.2735    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.6009   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.5260   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    0.8233    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.4946    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.2128   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    0.5599    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    0.3959    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -0.3567    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -0.9314   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.7884   -2.3104 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0029694 (S-Methyl benzenecarbothioate)

  Mrv0541 02241216272D          

 10 10  0  0  0  0            999 V2000
   -0.3715   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029694

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

> <INCHI_KEY>
RQVWTMCUTHKGCM-UHFFFAOYSA-N

> <FORMULA>
C8H8OS

> <MOLECULAR_WEIGHT>
152.214

> <EXACT_MASS>
152.029585568

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.918582863150228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylsulfanyl)(phenyl)methanone

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.731352287

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.00786995824927

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
44.379000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(methylsulfanyl)(phenyl)methanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029694 (S-Methyl benzenecarbothioate)

HMDB0029694
     RDKit          3D
S-Methyl benzenecarbothioate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.8351    0.5392    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.5232    0.8852 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -0.0175   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.3226   -1.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.1051   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    0.2257    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    0.1365    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.2735    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.6009   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413   -0.5260   -1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501    0.8233    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -0.4946    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0195    1.2128   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    0.5599    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    0.3959    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -0.3567    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -0.9314   -1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -0.7884   -2.3104 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0029694 (S-Methyl benzenecarbothioate)

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  C   UNK     0      -0.693  -1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.928  -2.313   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.317  -1.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.317  -0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.928   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.693  -0.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.693   2.313   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.693   0.770   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       2.082  -0.001   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       3.317   0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    8                                                  
CONECT    7    8                                                            
CONECT    8    6    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0029694 (S-Methyl benzenecarbothioate)

COMPND    HMDB0029694
HETATM    1  C1  UNL     1      -3.835   0.539   0.381  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.106   0.523   0.885  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.094  -0.017  -0.478  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.590  -0.323  -1.590  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.339  -0.105  -0.293  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.903   0.226   0.921  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.268   0.137   1.080  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.081  -0.274   0.061  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.498  -0.601  -1.148  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.141  -0.526  -1.349  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.450   0.823   1.258  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.113  -0.495   0.073  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.019   1.213  -0.478  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.288   0.560   1.767  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.733   0.396   2.039  1.00  0.00           H  
HETATM   16  H6  UNL     1       4.162  -0.357   0.148  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.096  -0.931  -1.989  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.699  -0.788  -2.310  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0029694 (S-Methyl benzenecarbothioate)

CSC(=O)C1=CC=CC=C1
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INCHI for HMDB0029694 (S-Methyl benzenecarbothioate)

InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S-Methyl benzenecarbothioic acidGenerator
(S)-Methyl thiobenzoateHMDB
Benzenecarbothioic acid, S-methyl esterHMDB
Benzoic acid, thio-, S-methyl esterHMDB
Methyl thiobenzoateHMDB
S-Ethyl benzothioateHMDB
S-Methyl benzothioateHMDB
S-Methyl thiobenzoateHMDB
Thiobenzoic acid S-methyl esterHMDB
(Methylsulphanyl)(phenyl)methanoneGenerator
Chemical FormulaC8H8OS
Average Molecular Weight152.214
Monoisotopic Molecular Weight152.029585568
IUPAC Name(methylsulfanyl)(phenyl)methanone
Traditional Name(methylsulfanyl)(phenyl)methanone
CAS Registry Number5925-68-8
SMILES
CSC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyRQVWTMCUTHKGCM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids and derivatives
Alternative Parents
Substituents
  • Thiobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzoyl
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point121.00 to 122.00 °C. @ 22.00 mm HgThe Good Scents Company Information System
Water Solubility999.6 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.194 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB000883
KNApSAcK IDNot Available
Chemspider ID72278
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80024
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1543761
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.. .