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Showing Compound 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide (FDB012784)

Record Information
Version1.0
Creation date2010-04-08 22:10:21 UTC
Update date2019-11-26 03:07:36 UTC
Primary IDFDB012784
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide
Description2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), red onion, green onion, garden onions (Allium cepa), and welsh onions (Allium fistulosum). This could make 2-propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide.
CAS Number118590-71-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.32ALOGPS
logP1.77ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.48ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity68.7 m³·mol⁻¹ChemAxon
Polarizability25.15 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H14O2S3
IUPAC name3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
InChI IdentifierInChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-
InChI KeyOBJCYMGLWKMJIK-ALCCZGGFSA-N
Isomeric SMILESC=CCSS\C=C/CS(=O)(=O)CC=C
Average Molecular Weight250.401
Monoisotopic Molecular Weight250.015591762
Classification
Description Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassSulfonyls
Sub ClassSulfones
Direct ParentSulfones
Alternative Parents
Substituents
  • Sulfone
  • Allyl sulfur compound
  • Organic disulfide
  • Sulfenyl compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9410000000-4d88ffc06215d3bb6a13Spectrum
Predicted GC-MS2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-3890000000-84b8a13fa5192b7731d42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-8920000000-119ad30c847d2b7690ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9600000000-d8909a45b2f16f51892b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-1390000000-9596b90281cb8fedc7692016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9710000000-a14cc4bac919b8c8fcc42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ikl-9500000000-f5a90421292fdc79f8f62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0960000000-e89970533321cbd3ad5f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9600000000-b12109ade5f7853090822021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9100000000-65cbc34063c88f97285a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-3920000000-a49dd82e537a8027e4dd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-4900000000-d955b46cffbf79faba082021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-4900000000-f2a6e7a7f5b6a7296e1f2021-09-23View Spectrum
NMRNot Available
ChemSpider ID30777052
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 IDHMDB34395
CRC / DFC (Dictionary of Food Compounds) IDGWS23-E:HKY36-T
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