Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:10:23 UTC
Update date2018-05-28 23:39:39 UTC
Primary IDFDB012846
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(-)-1-(Methylthio)propyl 1-propenyl disulfide
DescriptionConstituent of Ferula assa-foetida (asafoetida). (-)-1-(Methylthio)propyl 1-propenyl disulfide is found in herbs and spices and green vegetables.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
(1E)-1-{[1-(methylsulphanyl)propyl]disulphanyl}prop-1-eneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP3.67ALOGPS
logP3.68ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.75 m³·mol⁻¹ChemAxon
Polarizability21.32 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14S3
IUPAC name(1E)-1-{[1-(methylsulfanyl)propyl]disulfanyl}prop-1-ene
InChI IdentifierInChI=1S/C7H14S3/c1-4-6-9-10-7(5-2)8-3/h4,6-7H,5H2,1-3H3/b6-4+
InChI KeyIBBCARUEUHCYHK-GQCTYLIASA-N
Isomeric SMILESCCC(SC)SS\C=C\C
Average Molecular Weight194.381
Monoisotopic Molecular Weight194.025762518
Classification
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
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 43.25%; H 7.26%; S 49.49%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]25D -8.4 (c, 0.2 in Me2CO)DFC
Spectroscopic UV Data[neutral] lmax 210 (e 10000) (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9300000000-bc6f620e6706ac2d84a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-4900000000-9451b0083a7be166a7bdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kg6-9500000000-6548ea9e501acdcd2fffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fu-9100000000-9a434004b428149bdd58View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9200000000-9bbdec90ad11d8df55a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-9300000000-3a77c78952192300995cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-7f54440a26fc2be2276cView in MoNA
ChemSpider IDNot Available
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 IDHMDB34440
CRC / DFC (Dictionary of Food Compounds) IDFYK43-Z:HML05-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