Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:32 UTC
Update Date2023-02-21 17:19:59 UTC
HMDB IDHMDB0031189
Secondary Accession Numbers
  • HMDB31189
Metabolite Identification
Common 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 coffee and coffee products, milk and milk products, fruits, onion-family vegetables, and garden onion (var.). 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.
Structure
Data?1676999999
Synonyms
ValueSource
CH3C(O)SCH3ChEBI
Ethanethioic acid, S-methyl esterChEBI
Methanethiol acetateChEBI
Methyl ethanethioateChEBI
Methyl thioacetateChEBI
MethylthioacetateChEBI
Thioacetic acid S-methyl esterChEBI
Ethanethioate, S-methyl esterGenerator
Methanethiol acetic acidGenerator
Methyl ethanethioic acidGenerator
Methyl thioacetic acidGenerator
Methylthioacetic acidGenerator
Thioacetate S-methyl esterGenerator
S-Methyl thioacetic acidGenerator
Acetic acid, thio-, S-methyl esterHMDB
Ethanethioic acid, methyl esterHMDB
FEMA 3876HMDB
Methyl thiolacetateHMDB
S-Methyl ethanethioateHMDB
Chemical FormulaC3H6OS
Average Molecular Weight90.144
Monoisotopic Molecular Weight90.013935504
IUPAC Name1-(methylsulfanyl)ethan-1-one
Traditional NameS-methyl thioacetate
CAS Registry Number1534-08-3
SMILES
CSC(C)=O
InChI Identifier
InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3
InChI KeyOATSQCXMYKYFQO-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point95.00 to 96.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility80120 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.859 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+116.96831661259
DarkChem[M-H]-109.49331661259
DeepCCS[M+H]+128.04330932474
DeepCCS[M-H]-126.14730932474
DeepCCS[M-2H]-161.4730932474
DeepCCS[M+Na]+135.73930932474
AllCCS[M+H]+124.032859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-136.932859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-148.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Methyl thioacetateCSC(C)=O1106.8Standard polar33892256
S-Methyl thioacetateCSC(C)=O738.3Standard non polar33892256
S-Methyl thioacetateCSC(C)=O753.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Methyl thioacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-acf52a7cda2b01e773e62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Methyl thioacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 10V, Positive-QTOFsplash10-0006-9000000000-9b117497642288ee79ad2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 20V, Positive-QTOFsplash10-0006-9000000000-0f5a3e11b8ae281303c22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 40V, Positive-QTOFsplash10-0002-9000000000-daceb77a315cb00a08912016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 10V, Negative-QTOFsplash10-0002-9000000000-e202b2179340779ed5812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 20V, Negative-QTOFsplash10-0002-9000000000-1baf8c2c5814ad63a1fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 40V, Negative-QTOFsplash10-0007-9000000000-f6ee3849187945ff1dcd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 10V, Positive-QTOFsplash10-0006-9000000000-e212b7ec883fa3309c122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 20V, Positive-QTOFsplash10-0006-9000000000-5c97c9835b3ec408b23c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 40V, Positive-QTOFsplash10-0007-9000000000-11ef5a81cb4ce03fa4242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 10V, Negative-QTOFsplash10-0002-9000000000-de9534e04c73741580042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 20V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Methyl thioacetate 40V, Negative-QTOFsplash10-0002-9000000000-e1d92d2a30bee517d7542021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003209
KNApSAcK IDNot Available
Chemspider ID66391
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73750
PDB IDNot Available
ChEBI ID51280
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1046361
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.. .