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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:04 UTC
Update Date2019-07-23 06:11:53 UTC
HMDB IDHMDB0032825
Secondary Accession Numbers
  • HMDB32825
Metabolite Identification
Common NameDipropyl trisulfide
DescriptionDipropyl trisulfide, also known as 1,3-dipropyltrisulfane or 4,5,6-trithianonane, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Dipropyl trisulfide is possibly neutral. Dipropyl trisulfide is a garlic, green, and onion tasting compound. Outside of the human body, Dipropyl trisulfide has been detected, but not quantified in, garden onions and onion-family vegetables. This could make dipropyl trisulfide a potential biomarker for the consumption of these foods.
Structure
Data?1563862313
Synonyms
ValueSource
Dipropyl trisulphideGenerator
1,3-DipropyltrisulfaneHMDB
4,5,6-TrithianonaneHMDB
Di-N-propyl trisulfideHMDB
FEMA 3276HMDB
Propyl trisulfideHMDB
Trisulfide, dipropylHMDB
DipropyltrisulphaneGenerator
Dipropyl trisulfideMeSH
Chemical FormulaC6H14S3
Average Molecular Weight182.37
Monoisotopic Molecular Weight182.025762518
IUPAC Namedipropyltrisulfane
Traditional Nametrisulfide, dipropyl
CAS Registry Number6028-61-1
SMILES
CCCSSSCCC
InChI Identifier
InChI=1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3
InChI KeyGAZXPZNJTZIGBO-UHFFFAOYSA-N
Chemical Taxonomy
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.37ALOGPS
logP3.65ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.39 m³·mol⁻¹ChemAxon
Polarizability20.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9200000000-0796dd038179d07139ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-4900000000-450115993bff1043ebb6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9400000000-3206841ee8a7001aba2cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f79dac3bcf41036253b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2900000000-e220b1638baf735a05dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-9500000000-1a21a954cf41ca9bcc00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9400000000-5cf599b8108c20c49efaSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010801
KNApSAcK IDNot Available
Chemspider ID21008
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22383
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .