2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide (CHEM028447)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:27:57 UTC
Update Date2016-11-09 01:18:41 UTC
Accession NumberCHEM028447
Identification
Common Name2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide
ClassSmall Molecule
Description2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide is found in onion-family vegetables. 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide is isolated from garli
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Propenyl 3-(2-propenylsulphonyl)-1-propenyl disulphideGenerator
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide, 9ciHMDB
Allyl 3-(allylsulfonyl)-1-propenyl disulfideHMDB
3-{[(1Z)-3-(prop-2-ene-1-sulphonyl)prop-1-en-1-yl]disulphanyl}prop-1-eneGenerator
Chemical FormulaC9H14O2S3
Average Molecular Mass250.401 g/mol
Monoisotopic Mass250.016 g/mol
CAS Registry Number118590-71-9
IUPAC Name3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
Traditional Name3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene
SMILESC=CCSS\C=C/CS(=O)(=O)CC=C
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9410000000-4d88ffc06215d3bb6a13Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0pb9-3890000000-84b8a13fa5192b7731d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-8920000000-119ad30c847d2b7690edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9600000000-d8909a45b2f16f51892bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-1390000000-9596b90281cb8fedc769Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9710000000-a14cc4bac919b8c8fcc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ikl-9500000000-f5a90421292fdc79f8f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0960000000-e89970533321cbd3ad5fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9600000000-b12109ade5f785309082Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-9100000000-65cbc34063c88f97285aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0089-3920000000-a49dd82e537a8027e4ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00b9-4900000000-d955b46cffbf79faba08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-4900000000-f2a6e7a7f5b6a7296e1fSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034395
FooDB IDFDB012784
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777052
ChEBI ID174285
PubChem Compound ID88657773
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.