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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:50 UTC
Update Date2023-02-21 17:23:42 UTC
HMDB IDHMDB0033856
Secondary Accession Numbers
  • HMDB33856
Metabolite Identification
Common NameS-Propyl thioacetate
DescriptionS-Propyl 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-Propyl thioacetate is a garlic, green, and onion tasting compound. S-Propyl thioacetate has been detected, but not quantified in, garden onions (Allium cepa). This could make S-propyl thioacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-Propyl thioacetate.
Structure
Data?1677000222
Synonyms
ValueSource
S-Propyl thioacetic acidGenerator
Acetic acid, thio-, S-propyl esterHMDB
Ethanethioic acid, S-propyl esterHMDB
FEMA 3385HMDB
N-Propyl thio acetateHMDB
Propyl thioacetateHMDB
Propyl thiolacetateHMDB
S-N-PropylthioacetateHMDB
S-Propyl ethanethioateHMDB
1-(Propylsulphanyl)ethan-1-oneGenerator
Chemical FormulaC5H10OS
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
IUPAC Name1-(propylsulfanyl)ethan-1-one
Traditional Name1-(propylsulfanyl)ethanone
CAS Registry Number2307-10-0
SMILES
CCCSC(C)=O
InChI Identifier
InChI=1S/C5H10OS/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChI KeySBWFWBJCYMBZEY-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point137.00 to 139.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility9515 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.878 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.32 g/LALOGPS
logP1.74ALOGPS
logP1.45ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.03 m³·mol⁻¹ChemAxon
Polarizability13.26 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]+123.16931661259
DarkChem[M-H]-119.19531661259
DeepCCS[M+H]+134.02730932474
DeepCCS[M-H]-132.13130932474
DeepCCS[M-2H]-167.76730932474
DeepCCS[M+Na]+142.22730932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.932859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-134.432859911
AllCCS[M+Na-2H]-138.432859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Propyl thioacetateCCCSC(C)=O1301.8Standard polar33892256
S-Propyl thioacetateCCCSC(C)=O883.5Standard non polar33892256
S-Propyl thioacetateCCCSC(C)=O922.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - S-Propyl thioacetate EI-B (Non-derivatized)splash10-0006-9000000000-9d59c00678babcad2e232017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - S-Propyl thioacetate EI-B (Non-derivatized)splash10-0006-9000000000-9d59c00678babcad2e232018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Propyl thioacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-d05aa12e60f710c7d44f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Propyl 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-Propyl thioacetate 10V, Positive-QTOFsplash10-00or-9300000000-6b4063dd34bcd4fddee62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 20V, Positive-QTOFsplash10-002f-9200000000-5d9fbbd135f45b25344d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 40V, Positive-QTOFsplash10-0006-9000000000-e7db29beffd5c4919db62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 10V, Negative-QTOFsplash10-00or-9300000000-4c538868e09296d8d0022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 20V, Negative-QTOFsplash10-004l-9100000000-bfc7334dce8da6a03b682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 40V, Negative-QTOFsplash10-0006-9000000000-367ec4db50b4155881ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 10V, Positive-QTOFsplash10-0006-9200000000-c6b605020e856214b7792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 20V, Positive-QTOFsplash10-0a4i-9000000000-39d5e48e101c649e5e6a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 40V, Positive-QTOFsplash10-006x-9000000000-40812c4c5998a161a1552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 10V, Negative-QTOFsplash10-004i-9300000000-584fe94f07b7ecbe5e972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 20V, Negative-QTOFsplash10-004i-9000000000-55612aff1055f21280f22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-Propyl thioacetate 40V, Negative-QTOFsplash10-00di-9000000000-cda5e9110b13a03b36712021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB012037
KNApSAcK IDNot Available
Chemspider ID55234
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61295
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036061
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.. .