2-Propenyl 1-(1-propenylsulfinyl)propyl disulfide (CHEM030108)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:39:35 UTC
Update Date2016-11-09 01:19:00 UTC
Accession NumberCHEM030108
Identification
Common Name2-Propenyl 1-(1-propenylsulfinyl)propyl disulfide
ClassSmall Molecule
Description2-Propenyl 1-(1-propenylsulfinyl)propyl disulfide is found in onion-family vegetables. 2-Propenyl 1-(1-propenylsulfinyl)propyl disulfide is a constituent of Allium species
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Propenyl 1-(1-propenylsulphinyl)propyl disulphideGenerator
3-({1-[(1E)-prop-1-ene-1-sulphinyl]propyl}disulphanyl)prop-1-eneHMDB
Chemical FormulaC9H16OS3
Average Molecular Mass236.418 g/mol
Monoisotopic Mass236.036 g/mol
CAS Registry Number138898-92-7
IUPAC Name3-({1-[(1E)-prop-1-ene-1-sulfinyl]propyl}disulfanyl)prop-1-ene
Traditional Name3-({1-[(1E)-prop-1-ene-1-sulfinyl]propyl}disulfanyl)prop-1-ene
SMILESCCC(SSCC=C)S(=O)\C=C\C
InChI IdentifierInChI=1S/C9H16OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h4-5,8-9H,1,6-7H2,2-3H3/b8-5+
InChI KeyZNCVCGZAKFLEMH-VMPITWQZSA-N
Chemical Taxonomy
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
  • Dialkyldisulfide
  • Sulfoxide
  • Organic disulfide
  • Sulfenyl compound
  • Sulfinyl 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 Solubility1.19 g/LALOGPS
logP3.03ALOGPS
logP2.72ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity68.54 m³·mol⁻¹ChemAxon
Polarizability25.21 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, Positivesplash10-000f-9310000000-cdf4b42962d094241b94Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-9530000000-3599ef7f0e25ffc2ce11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-9700000000-61e4c444814318d82b07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fu-9100000000-3c9682177f94b8236e06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-8960000000-3e6bd9571528ab004970Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9300000000-041aecad670323f1b905Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-9200000000-f8a9dcb514376b925e40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fka-8900000000-11c942dfd043b2993ed7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-9100000000-261a83da4ffd04b553a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-9000000000-4f27813595a5ef5dec0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-a3056732194dedb99ca7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00du-9200000000-d525b6f84acb746ff398Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9000000000-d1ae533ff7b30b91902aSpectrum
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 IDHMDB0036373
FooDB IDFDB015251
Phenol Explorer IDNot Available
KNApSAcK IDC00057045
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014130
ChEBI ID174207
PubChem Compound ID131751979
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.