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(E)-1-Propene-1-sulfenic acid (FDB008284)

Record Information
Version1.0
Creation date2010-04-08 22:08:00 UTC
Update date2020-02-24 19:10:52 UTC
Primary IDFDB008284
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-1-Propene-1-sulfenic acid
Description(E)-1-Propene-1-sulfenic acid, also known as (e)-1-propene-1-sulphenate, belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl) (E)-1-Propene-1-sulfenic acid has been detected, but not quantified in, several different foods, such as green onion, red onion, welsh onions (Allium fistulosum), onion-family vegetables, and garden onion (var.). This could make (e)-1-propene-1-sulfenic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-1-Propene-1-sulfenic acid.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility59 g/LALOGPS
logP0.71ALOGPS
logP1.19ChemAxon
logS-0.18ALOGPS
pKa (Strongest Acidic)13.95ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.51 m³·mol⁻¹ChemAxon
Polarizability9.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC3H6OS
IUPAC name(1E)-prop-1-ene-1-SO-thioperoxol
InChI IdentifierInChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+
InChI KeyMJPOWQTYEJVYKF-NSCUHMNNSA-N
Isomeric SMILESC\C=C\SO
Average Molecular Weight90.144
Monoisotopic Molecular Weight90.013935504
Classification
Description Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfenyl compounds
Sub ClassNot Available
Direct ParentSulfenyl compounds
Alternative Parents
Substituents
  • Sulfenyl compound
  • So-thioperoxol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 39.97%; H 6.71%; O 17.75%; S 35.57%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-MS(E)-1-Propene-1-sulfenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-2e1e0427f070869fd18eSpectrum
Predicted GC-MS(E)-1-Propene-1-sulfenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-645bad2455e32e4e47872016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-611d0803c2c79b49822f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ecb51d01ecd0782d3f782016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-59447e20352bf38339d52016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-9000000000-6c442a7775da38612cd52016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-7ea0c07f93c030c00fbd2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-4657a34086012c9366702021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-4657a34086012c9366702021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00du-9000000000-f03a791351f84620f3eb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-9000000000-5d45232b1a5082ddf58c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ad18197343e3b09f4e882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-3f7d747215a8342948d72021-09-24View Spectrum
NMRNot Available
ChemSpider ID15421666
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID20371837
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31636
CRC / DFC (Dictionary of Food Compounds) IDDFP31-U:DFP32-V
EAFUS IDNot Available
Dr. Duke IDNot Available
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 / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference