Record Information
Version1.0
Creation date2010-04-08 22:14:06 UTC
Update date2018-05-29 01:40:06 UTC
Primary IDFDB019060
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDi-2-propenyl pentasulfide
DescriptionDi-2-propenyl pentasulfide, also known as allyl pentasulfide, belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl pentasulfide is possibly neutral. Di-2-propenyl pentasulfide has been detected, but not quantified in, a few different foods, such as garlics, onion-family vegetables, and soft-necked garlics. This could make di-2-propenyl pentasulfide a potential biomarker for the consumption of these foods.
CAS Number118686-45-6
Structure
Thumb
Synonyms
SynonymSource
Di-2-propenyl pentasulphideGenerator
4,5,6,7,8-Pentathia-1,10-undecadieneHMDB
Allyl pentasulfideHMDB
Diallyl pentasulfideHMDB
Bis(prop-2-en-1-yl)pentasulphaneGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP2.39ALOGPS
logP4.54ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity62.68 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H10S5
IUPAC namebis(prop-2-en-1-yl)pentasulfane
InChI IdentifierInChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyCPDTWYIIHJBBCB-UHFFFAOYSA-N
Isomeric SMILESC=CCSSSSSCC=C
Average Molecular Weight242.469
Monoisotopic Molecular Weight241.93860377
Classification
Description belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 29.72%; H 4.16%; S 66.12%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 KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9010000000-9367bd590ffd4487576aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4290000000-63c48a91e023a0a15f38JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-9540000000-8142931119d8113d73c7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-9e5400f2307c7ed06930JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6x-5790000000-8e6592776de382f9790fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-9530000000-091499fb9f168db74b07JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbl-8910000000-ba583e68258ea6c8ff41JSpectraViewer
ChemSpider ID8306540
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10131025
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39459
CRC / DFC (Dictionary of Food Compounds) IDLOG92-P:LOG92-P
EAFUS IDNot Available
Dr. Duke IDDIALLYL-PENTASULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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 / Bioactivities
DescriptorIDDefinitionReference
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
anti peroxidantDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).