Record Information
Version1.0
Creation date2010-04-08 22:14:19 UTC
Update date2015-07-21 06:35:27 UTC
Primary IDFDB019390
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGarlicin
DescriptionIsol. from garlic (Allium sativa)
CAS Number2179-57-9
Structure
Thumb
Synonyms
SynonymSource
2-Propenyl disulfideGenerator
2-Propenyl disulphideChEBI
3-(Allyldisulfanyl)-1-propeneChEBI
3-(Allyldisulphanyl)-1-propeneGenerator
3,3'-Disulfanediylbis(prop-1-ene)ChEBI
3,3'-Disulphanediylbis(prop-1-ene)Generator
3,3'-Dithiobis(prop-1-ene)ChEBI
Allyl disulphideGenerator
Diallyl disulphideChEBI
Hexahydrodihydroxy-1(3H)-isobenzofuranonedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.74ALOGPS
logP2.76ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity45.42 m³·mol⁻¹ChemAxon
Polarizability16.4 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H10S2
IUPAC name3-(prop-2-en-1-yldisulfanyl)prop-1-ene
InChI IdentifierInChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyInChIKey=PFRGXCVKLLPLIP-UHFFFAOYSA-N
Isomeric SMILESC=CCSSCC=C
Average Molecular Weight146
Monoisotopic Molecular Weight146
Classification
DescriptionThis compound belongs to the class of chemical entities known as allyl sulfur compounds. These are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganosulfur compounds
Sub ClassAllyl sulfur compounds
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Dialkyldisulfide
  • Organic disulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 55.81%; H 7.02%; O 37.17%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-4339fab2bebf0f0edeadView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-3c9e908cce8cd1e879b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3900000000-9c371e3186390c01f001View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9400000000-b59d5745fd0de15330c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9000000000-19b665839042f6ee1fe9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-8ce4d0f7b3fe00f0be04View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-b1cb4486db4015ba6051View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fdx-9200000000-c21f3e04b48075ba35b8View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-42fd8ee78e535ee254d1View in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID15730
ChEMBL IDCHEMBL366603
KEGG Compound IDC08369
Pubchem Compound ID16590
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33966
CRC / DFC (Dictionary of Food Compounds) IDLXG34-K:LXG34-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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
FoodReference
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