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S-2-Propenyl 1-propenesulfinothioate (FDB010716)

Record Information
Version1.0
Creation date2010-04-08 22:09:16 UTC
Update date2019-11-26 03:04:01 UTC
Primary IDFDB010716
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-2-Propenyl 1-propenesulfinothioate
DescriptionS-2-Propenyl 1-propenesulfinothioate 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-2-Propenyl 1-propenesulfinothioate has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), welsh onions (Allium fistulosum), onion-family vegetables, green onion, and red onion. This could make S-2-propenyl 1-propenesulfinothioate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-2-Propenyl 1-propenesulfinothioate.
CAS Number134595-70-3
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.3 g/LALOGPS
logP1.61ALOGPS
logP2.37ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.06 m³·mol⁻¹ChemAxon
Polarizability16.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10OS2
IUPAC name3-{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}prop-1-ene
InChI IdentifierInChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4,6H,1,5H2,2H3/b6-4+
InChI KeyMMTFXWIIILIGFN-GQCTYLIASA-N
Isomeric SMILESC\C=C\S(=O)SCC=C
Average Molecular Weight162.273
Monoisotopic Molecular Weight162.017306322
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 44.41%; H 6.21%; O 9.86%; S 39.52%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSS-2-Propenyl 1-propenesulfinothioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-9200000000-c96bb7120cb553290d1bSpectrum
Predicted GC-MSS-2-Propenyl 1-propenesulfinothioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSS-2-Propenyl 1-propenesulfinothioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9800000000-268ee53adc805a629ad72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9400000000-4d496f9035f96840660a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9000000000-03c5183ddbe426998caa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0229-1900000000-125aa255d285fdca6d382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-9600000000-d5dc21c3e74e7e23c8f42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007d-9100000000-efa9277202636a52ff612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9100000000-a87b4eec6152714c89e02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-282b06cef1b0281a362d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0076-9000000000-ff18f2bcdb0a6d2bcde12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-9000000000-8fbb709af51db1fa916d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-9000000000-b9259bb1b997a01557442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-9000000000-d45fb324063e08cb8d1d2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID58219317
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32750
CRC / DFC (Dictionary of Food Compounds) IDNQV60-L:FOD91-L
EAFUS IDNot Available
Dr. Duke IDALLYL-TRANS-1-PROPENYL-THIOSULFINATE|ALLYL-1-PROPENYL-THIOSULFINATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti septic33281 A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).