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Showing Compound 1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide (FDB015250)

Record Information
Version1.0
Creation date2010-04-08 22:11:44 UTC
Update date2019-11-26 03:11:21 UTC
Primary IDFDB015250
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide
Description1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), garden onion (var.), onion-family vegetables, red onion, and green onion. This could make 1-propenyl 1-(2-propenylsulfinyl)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.2 g/LALOGPS
logP3.08ALOGPS
logP2.52ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)18.4ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.54 m³·mol⁻¹ChemAxon
Polarizability25.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16OS3
IUPAC name(1E)-1-{[1-(prop-2-ene-1-sulfinyl)propyl]disulfanyl}prop-1-ene
InChI IdentifierInChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,7,9H,2,6,8H2,1,3H3/b7-4+
InChI KeyVNGASBNMHZVNNX-QPJJXVBHSA-N
Isomeric SMILESCCC(SS\C=C\C)S(=O)CC=C
Average Molecular Weight236.418
Monoisotopic Molecular Weight236.036327204
Classification
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfoxides
Sub ClassNot Available
Direct ParentSulfoxides
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Sulfoxide
  • Organic disulfide
  • Sulfenyl compound
  • Sulfinyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9510000000-ea7542eba3078cc32168Spectrum
Predicted GC-MS1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Propenyl 1-(2-propenylsulfinyl)propyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000m-9630000000-ea8b36934f5a67d388132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi3-8900000000-62fbe77e8366fbc144762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9100000000-ab5f2d933df5999bfaff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-8980000000-3942d004dd9ba1bfafb62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007a-9700000000-b698ed56b6cf8ca66b622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f72-9400000000-5df73ed328c8b412a1c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-9800000000-cfcd0ae7db34f579072a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-9100000000-540d191bf25aea9ac5552021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-9000000000-3c01d70b14d5da04cdfb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06rx-3900000000-b53df0437aec5161c2912021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9300000000-5f39c82f873f9500722a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-682f1f5dce062f45828b2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36372
CRC / DFC (Dictionary of Food Compounds) IDJYS15-Y:JYW82-K
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
Processing...
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