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S-Methyl thioacetate (FDB003209)

Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2019-11-26 02:58:36 UTC
Primary IDFDB003209
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-Methyl thioacetate
DescriptionS-Methyl thioacetate, also known as methyl thioacetic acid or CH3C(O)SCH3, belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S). S-Methyl thioacetate is a cabbage, cheese, and dairy tasting compound. S-Methyl thioacetate has been detected, but not quantified in, several different foods, such as fruits, coffee and coffee products, green onion, robusta coffees (Coffea canephora), and garden onions (Allium cepa). This could make S-methyl thioacetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on S-Methyl thioacetate.
CAS Number1534-08-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility26.8 g/LALOGPS
logP0.27ALOGPS
logP0.68ChemAxon
logS-0.53ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.71 m³·mol⁻¹ChemAxon
Polarizability9.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H6OS
IUPAC name1-(methylsulfanyl)ethan-1-one
InChI IdentifierInChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
InChI KeyOATSQCXMYKYFQO-UHFFFAOYSA-N
Isomeric SMILESCSC(C)=O
Average Molecular Weight90.144
Monoisotopic Molecular Weight90.013935504
Classification
Description Belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiocarboxylic acids and derivatives
Sub ClassThioesters
Direct ParentThioesters
Alternative Parents
Substituents
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 39.97%; H 6.71%; O 17.75%; S 35.57%DFC
Melting PointNot Available
Boiling PointBp 95-96°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 thioacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-acf52a7cda2b01e773e6Spectrum
Predicted GC-MSS-Methyl thioacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-9b117497642288ee79ad2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-0f5a3e11b8ae281303c22016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-daceb77a315cb00a08912016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-e202b2179340779ed5812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-1baf8c2c5814ad63a1fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-f6ee3849187945ff1dcd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-e212b7ec883fa3309c122021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-5c97c9835b3ec408b23c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-11ef5a81cb4ce03fa4242021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-de9534e04c73741580042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22View Spectrum
NMRNot Available
ChemSpider ID66391
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID73750
Pubchem Substance IDNot Available
ChEBI ID51280
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31189
CRC / DFC (Dictionary of Food Compounds) IDCTB66-Z:CTB67-A
EAFUS ID2515
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1046361
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.
egg
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheese
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dairy
  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.
cabbage
  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