(E,E)-Di-1-propenyl disulfide (CHEM034503)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:57:58 UTC
Update Date2016-11-09 01:21:08 UTC
Accession NumberCHEM034503
Identification
Common Name(E,E)-Di-1-propenyl disulfide
ClassSmall Molecule
Description(Z,Z)-Di-1-propenyl disulfide is found in onion-family vegetables. (Z,Z)-Di-1-propenyl disulfide is a constituent of Allium species.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e,e)-Di-1-propenyl disulphideGenerator
(1Z)-1-[(1Z)-Prop-1-en-1-yldisulphanyl]prop-1-eneHMDB
Chemical FormulaC6H10S2
Average Molecular Mass146.274 g/mol
Monoisotopic Mass146.022 g/mol
CAS Registry Number23838-23-5
IUPAC Name(1Z)-1-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene
Traditional Name(1Z)-1-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene
SMILESC\C=C/SS\C=C/C
InChI IdentifierInChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-6H,1-2H3/b5-3-,6-4-
InChI KeyFHSDVOJKLYJNCQ-GLIMQPGKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic disulfides
Sub ClassNot Available
Direct ParentOrganic disulfides
Alternative Parents
Substituents
  • Organic disulfide
  • Sulfenyl compound
  • 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 Solubility0.37 g/LALOGPS
logP3.75ALOGPS
logP2.82ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.9 m³·mol⁻¹ChemAxon
Polarizability15.87 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9100000000-905372c75690102c9c43Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-a1fce6d16a5e81f38c28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006y-9500000000-1baef69c84d56ea709caSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-670d6646df1ef7c876b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-687723f2a91535e5b23eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-5dfb1ef65cf47c625f7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-9500000000-80222696ffde23cb02e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0hba-9600000000-513173821b6eddc10551Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-66bc7479cabb07bb119eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-044i-9000000000-b2d98d8ed4c56125d547Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-6900000000-b6a49641a11fb70d580dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9100000000-7c0c628bdc405eaf1883Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-e5abed1c5e743f67671dSpectrum
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 IDHMDB0041390
FooDB IDFDB021322
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4933856
ChEBI ID173607
PubChem Compound ID6428451
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.