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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:44:41 UTC
Update Date2023-02-21 17:25:50 UTC
HMDB IDHMDB0037493
Secondary Accession Numbers
  • HMDB37493
Metabolite Identification
Common NameS-2-Propenyl propanethioate
DescriptionS-2-Propenyl propanethioate 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-2-Propenyl propanethioate is a sweet, fresh, and garlic tasting compound. Based on a literature review very few articles have been published on S-2-Propenyl propanethioate.
Structure
Data?1677000350
Synonyms
ValueSource
S-2-Propenyl propanethioic acidGenerator
Allyl thiopropionateHMDB
FEMA 3329HMDB
Propanethioic acid, S-2-propenyl esterHMDB
S-Allyl propanethioateHMDB
S-Allyl thiopropionateHMDB
Thioacrylic propionateHMDB
1-(Prop-2-en-1-ylsulphanyl)propan-1-oneGenerator
Chemical FormulaC6H10OS
Average Molecular Weight130.208
Monoisotopic Molecular Weight130.045235632
IUPAC Name1-(prop-2-en-1-ylsulfanyl)propan-1-one
Traditional Name1-(prop-2-en-1-ylsulfanyl)propan-1-one
CAS Registry Number41820-22-8
SMILES
CCC(=O)SCC=C
InChI Identifier
InChI=1S/C6H10OS/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
InChI KeyGKRISGLFPMFKSX-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
  • Allyl sulfur compound
  • 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 Point150.00 to 151.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4266 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.089 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.49 g/LALOGPS
logP1.72ALOGPS
logP2.01ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.55 m³·mol⁻¹ChemAxon
Polarizability14.42 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]+128.44631661259
DarkChem[M-H]-122.88331661259
DeepCCS[M+H]+128.4230932474
DeepCCS[M-H]-126.34630932474
DeepCCS[M-2H]-162.01630932474
DeepCCS[M+Na]+136.73630932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+125.232859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.132859911
AllCCS[M-H]-132.132859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-139.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-2-Propenyl propanethioateCCC(=O)SCC=C1407.3Standard polar33892256
S-2-Propenyl propanethioateCCC(=O)SCC=C960.7Standard non polar33892256
S-2-Propenyl propanethioateCCC(=O)SCC=C986.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-2-Propenyl propanethioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-1087e4c8476963e6fa9a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-2-Propenyl propanethioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-2-Propenyl propanethioate 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-2-Propenyl propanethioate 10V, Positive-QTOFsplash10-009x-9400000000-6c875c5c4c3427660cdb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 20V, Positive-QTOFsplash10-052f-9100000000-b5bb14cd3b6c039c4e042016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 40V, Positive-QTOFsplash10-006x-9000000000-9e6f46f4f60e49e61a6d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 10V, Negative-QTOFsplash10-00b9-9500000000-5c9732702b6bac29b9682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 20V, Negative-QTOFsplash10-0ab9-9200000000-10dc808c6a93063d29022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 40V, Negative-QTOFsplash10-0a4r-9000000000-676fbdb0088559178c0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 10V, Positive-QTOFsplash10-0kmi-9200000000-c1fb21b0d868d76ad7a92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 20V, Positive-QTOFsplash10-00dl-9000000000-75679a2a6dfda49ea7ad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 40V, Positive-QTOFsplash10-000f-9000000000-e35be446a0247af9b9032021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 10V, Negative-QTOFsplash10-00di-9000000000-f8d47443ee219049a75b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 20V, Negative-QTOFsplash10-053r-9000000000-f06db63fc864ca071e262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-2-Propenyl propanethioate 40V, Negative-QTOFsplash10-000i-9000000000-a06b3094bbb13ccb2c812021-09-25Wishart 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 IDFDB016568
KNApSAcK IDNot Available
Chemspider ID55843
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61995
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1003001
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.. .