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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:32 UTC
Update Date2023-02-21 17:20:00 UTC
HMDB IDHMDB0031190
Secondary Accession Numbers
  • HMDB31190
Metabolite Identification
Common NameS-Ethyl thioacetate
DescriptionS-Ethyl thioacetate 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-Ethyl thioacetate is a coffee, fruity, and garlic tasting compound. Based on a literature review a small amount of articles have been published on S-Ethyl thioacetate.
Structure
Data?1677000000
Synonyms
ValueSource
S-Ethyl thioacetic acidGenerator
Acetic acid, thio-, ethyl esterHMDB
Ethanethioic acid S-ethyl esterHMDB
Ethanethioic acid, ethyl esterHMDB
Ethanethioic acid, S-ethyl esterHMDB
Ethyl ethanethioateHMDB
Ethyl thioacetateHMDB
Ethyl thiolacetateHMDB
FEMA 3282HMDB
S-Ethyl ethanethioateHMDB
S-Ethyl thiolacetateHMDB
Thioacetic acid, ethyl esterHMDB
Thioethyl compoundHMDB
1-(Ethylsulphanyl)ethan-1-oneGenerator
Chemical FormulaC4H8OS
Average Molecular Weight104.171
Monoisotopic Molecular Weight104.029585568
IUPAC Name1-(ethylsulfanyl)ethan-1-one
Traditional Nameethanethioic acid, ethyl ester
CAS Registry Number625-60-5
SMILES
CCSC(C)=O
InChI Identifier
InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3
InChI KeyAPTGPWJUOYMUCE-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 DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.012 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.6 g/LALOGPS
logP1.14ALOGPS
logP0.93ChemAxon
logS-0.85ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.51 m³·mol⁻¹ChemAxon
Polarizability11.2 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]+119.56131661259
DarkChem[M-H]-113.76431661259
DeepCCS[M+H]+131.49530932474
DeepCCS[M-H]-129.630932474
DeepCCS[M-2H]-164.98530932474
DeepCCS[M+Na]+139.39130932474
AllCCS[M+H]+122.932859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+126.832859911
AllCCS[M+Na]+127.932859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-143.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Ethyl thioacetateCCSC(C)=O1185.9Standard polar33892256
S-Ethyl thioacetateCCSC(C)=O797.0Standard non polar33892256
S-Ethyl thioacetateCCSC(C)=O826.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - S-Ethyl thioacetate EI-B (Non-derivatized)splash10-0006-9100000000-ed6927b9e2dbf4a5f6822017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - S-Ethyl thioacetate EI-B (Non-derivatized)splash10-0006-9100000000-ed6927b9e2dbf4a5f6822018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Ethyl thioacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-e0fa87fab76b010a5bd82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Ethyl 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-Ethyl thioacetate 10V, Positive-QTOFsplash10-08fr-9500000000-88c4267b6156fe1f55f42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 20V, Positive-QTOFsplash10-0bvr-9300000000-73cdaf3991e6667a50242016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 40V, Positive-QTOFsplash10-03di-9000000000-7de551afa3f5f64b827d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 10V, Negative-QTOFsplash10-0ik9-9300000000-962e4dbfc18dfce6e0b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 20V, Negative-QTOFsplash10-03dl-9100000000-af7d416c38d06f9e6dd82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 40V, Negative-QTOFsplash10-0006-9000000000-d9c4251433f4499fa4c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 10V, Positive-QTOFsplash10-0006-9000000000-87b93ea65a84d22e4c232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 20V, Positive-QTOFsplash10-052f-9000000000-d5118a4098e97d70be312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 40V, Positive-QTOFsplash10-0006-9000000000-d57786c6f85cd2923cae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 10V, Negative-QTOFsplash10-03di-9100000000-d7ee32fe61357c2d7d362021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 20V, Negative-QTOFsplash10-0bt9-9000000000-bcedcbc26c2b50ad781f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Ethyl thioacetate 40V, Negative-QTOFsplash10-03di-9000000000-7d99a8e75ab0848d7ecd2021-09-22Wishart 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 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 IDFDB003210
KNApSAcK IDNot Available
Chemspider ID55117
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61171
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1354891
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.. .