Record Information
Version1.0
Creation date2010-04-08 22:08:30 UTC
Update date2018-01-25 19:39:46 UTC
Primary IDFDB009297
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiisopropyl trisulfide
DescriptionDiisopropyl trisulfide is a member of the class of compounds known as organic trisulfides. Organic trisulfides are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Diisopropyl trisulfide is a garlic and sulfury tasting compound found in garden onion, which makes diisopropyl trisulfide a potential biomarker for the consumption of this food product.
CAS Number5943-34-0
Structure
Thumb
Synonyms
SynonymSource
Diisopropyl trisulphideGenerator
2,6-dimethyl-3,4,5-trithiaheptanebiospider
DIIsopropyl phosphatebiospider
DIIsopropyl trisulphidebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.77ALOGPS
logP3.39ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.13 m³·mol⁻¹ChemAxon
Polarizability20.1 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H14S3
IUPAC namebis(propan-2-yl)trisulfane
InChI IdentifierInChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3
InChI KeyWUZSBMCRYUJOEU-UHFFFAOYSA-N
Isomeric SMILESCC(C)SSSC(C)C
Average Molecular Weight182.37
Monoisotopic Molecular Weight182.025762518
Classification
Description belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-4900000000-fdd69508cc23e5cce3a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-7900000000-96018b27386beaa9081eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-9000000000-a93dcb580c7c0a09c58cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1900000000-f2f52b3a3fc5eaff5e91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-9800000000-a121772b70ed8149aedaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f9l-8900000000-0bdfdff974a1d8999a0aView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC03113
Pubchem Compound ID80046
Pubchem Substance IDNot Available
ChEBI ID16785
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID942
Dr. Duke IDDIISOPROPYL-TRISULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1546511
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
Flavours
FlavorCitations
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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).