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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:34 UTC
Update Date2023-02-21 17:22:38 UTC
HMDB IDHMDB0032751
Secondary Accession Numbers
  • HMDB32751
Metabolite Identification
Common NameS-1-Propenyl 2-propenesulfinothioate
DescriptionS-1-Propenyl 2-propenesulfinothioate, also known as trans-1-propenyl allyl thiosulfinic acid, belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). S-1-Propenyl 2-propenesulfinothioate has been detected, but not quantified in, soft-necked garlics (Allium sativum L. var. sativum). This could make S-1-propenyl 2-propenesulfinothioate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-1-Propenyl 2-propenesulfinothioate.
Structure
Data?1677000158
Synonyms
ValueSource
S-1-Propenyl 2-propenesulfinothioic acidGenerator
S-1-Propenyl 2-propenesulphinothioateGenerator
S-1-Propenyl 2-propenesulphinothioic acidGenerator
(1E)-1-[(Prop-2-ene-1-sulphinyl)sulphanyl]prop-1-eneHMDB
trans-1-Propenyl allyl thiosulfinic acidHMDB
trans-1-Propenyl allyl thiosulphinateHMDB
trans-1-Propenyl allyl thiosulphinic acidHMDB
Chemical FormulaC6H10OS2
Average Molecular Weight162.273
Monoisotopic Molecular Weight162.017306322
IUPAC Name(1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
Traditional Name(1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
CAS Registry Number134568-42-6
SMILES
C\C=C\SS(=O)CC=C
InChI Identifier
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+
InChI KeyUALJWNWDDJRJTL-HWKANZROSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassThiosulfinic acid esters
Sub ClassNot Available
Direct ParentThiosulfinic acid esters
Alternative Parents
Substituents
  • Thiosulfinic acid ester
  • Allyl sulfur compound
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1975 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12 g/LALOGPS
logP1.47ALOGPS
logP2.17ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.17 m³·mol⁻¹ChemAxon
Polarizability16.59 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]+134.14131661259
DarkChem[M-H]-133.38431661259
DeepCCS[M+H]+137.96730932474
DeepCCS[M-H]-135.73530932474
DeepCCS[M-2H]-171.80430932474
DeepCCS[M+Na]+146.79530932474
AllCCS[M+H]+134.232859911
AllCCS[M+H-H2O]+130.432859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.832859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-143.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-1-Propenyl 2-propenesulfinothioateC\C=C\SS(=O)CC=C1754.1Standard polar33892256
S-1-Propenyl 2-propenesulfinothioateC\C=C\SS(=O)CC=C1259.0Standard non polar33892256
S-1-Propenyl 2-propenesulfinothioateC\C=C\SS(=O)CC=C1212.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-1-Propenyl 2-propenesulfinothioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9200000000-f125c73a07a42a86f45b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 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-1-Propenyl 2-propenesulfinothioate 10V, Positive-QTOFsplash10-03mi-9600000000-01601f0d32a2ea4d551f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 20V, Positive-QTOFsplash10-00dl-9300000000-36394afa4bb8f28e417b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 40V, Positive-QTOFsplash10-006x-9000000000-721386c8d3e6215eaa7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 10V, Negative-QTOFsplash10-03k9-0900000000-26f70480d9e901faf39b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 20V, Negative-QTOFsplash10-00di-6900000000-244c928c482dd568eff82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 40V, Negative-QTOFsplash10-00rm-9200000000-3b6905bebab90a14375b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 10V, Positive-QTOFsplash10-00di-9000000000-353d4c0034e243b0a45a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 20V, Positive-QTOFsplash10-00di-9000000000-d3f9d08994f839b81cbe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 40V, Positive-QTOFsplash10-00di-9000000000-e8d74272ba04d21f627f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 10V, Negative-QTOFsplash10-00di-9000000000-1af3f0b0e71af07efb3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 20V, Negative-QTOFsplash10-00di-9000000000-1aab9bf64eafa64beef72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 40V, Negative-QTOFsplash10-00di-9000000000-932ecd5c8b5366a916962021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB003723
KNApSAcK IDNot Available
Chemspider ID8734337
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10558949
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1831311
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.. .