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Showing Compound S-Methyl benzenecarbothioate (FDB000883)

Record Information
Version1.0
Creation date2010-04-08 22:04:45 UTC
Update date2015-07-20 21:35:34 UTC
Primary IDFDB000883
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number5925-68-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
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
(s)-methyl thiobenzoatebiospider
(S)-Methyl thiobenzoic acidGenerator
Benzenecarbothioate, S-methyl esterGenerator
Benzenecarbothioic acid, s-methyl esterbiospider
Benzoic acid, thio-, s-methyl esterbiospider
MethylthiobenzoateGenerator
Methylthiobenzoic acidMetaCyc
S-ethyl benzothioatebiospider
S-Ethyl benzothioic acidGenerator
S-Methyl benzenecarbothioatedb_source
Thiobenzoate methyl esterGenerator
Thiobenzoate methylthioesterGenerator
Thiobenzoic acid methyl esterMetaCyc
Thiobenzoic acid methylthioesterMetaCyc
Thiobenzoic acid s-methyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.77 g/LALOGPS
logP1.9ALOGPS
logP2.73ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.38 m³·mol⁻¹ChemAxon
Polarizability15.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H8OS
IUPAC name(methylsulfanyl)(phenyl)methanone
InChI IdentifierInChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
InChI KeyRQVWTMCUTHKGCM-UHFFFAOYSA-N
Isomeric SMILESCSC(=O)C1=CC=CC=C1
Average Molecular Weight152.214
Monoisotopic Molecular Weight152.029585568
Classification
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
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 63.13%; H 5.30%; O 10.51%; S 21.07%DFC
Melting PointNot Available
Boiling PointBp 210-212°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSS-Methyl benzenecarbothioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-5900000000-5e9dc6a059c7a12d9ef3Spectrum
Predicted GC-MSS-Methyl benzenecarbothioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSS-Methyl benzenecarbothioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-521ea12724dd962af6b32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-0900000000-36b0cf6c02124779321e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-8900000000-27f4f7a453d39d167cf32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udj-4900000000-3fdcfe6b902f9c6790ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3900000000-2e40d5a9919b76d00c452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6t-9700000000-2d5ff1223ff37153d3282016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-fd577a59deb3d03b5d9f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-b5939739441e7cc5d91f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kdi-9200000000-04dcc7209a14e11f8c672021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-6900000000-5c17e35c6be9d4ccb7452021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9200000000-b8757edf2561156be1e32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002b-9000000000-89c1c99ef030e503d0592021-09-22View Spectrum
NMRNot Available
ChemSpider ID72278
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID80024
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29694
CRC / DFC (Dictionary of Food Compounds) IDBLP55-Y:BLP57-A
EAFUS ID2255
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1543761
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sulfurous
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cabbage
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
potato
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference