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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:04 UTC
Update Date2019-07-23 06:09:43 UTC
HMDB IDHMDB0031871
Secondary Accession Numbers
  • HMDB31871
Metabolite Identification
Common NameMethyl propyl trisulfide
DescriptionMethyl propyl trisulfide is found in cocoa and cocoa products. Methyl propyl trisulfide is a volatile flavouring component of onion oil, leeks and other Allium species Also present in French fried potato and coco
Structure
Data?1563862183
Synonyms
ValueSource
2,3,4-TrithiaheptaneHMDB
FEMA 3308HMDB
Methyl propyl trisulphideHMDB
Methylpropyl trisulphideHMDB
Propyl methyl trisulfideHMDB
Trisulfide, methyl propylHMDB
Chemical FormulaC4H10S3
Average Molecular Weight154.317
Monoisotopic Molecular Weight153.99446239
IUPAC Name1-methyl-3-propyltrisulfane
Traditional Name1-methyl-3-propyltrisulfane
CAS Registry Number17619-36-2
SMILES
CCCSSSC
InChI Identifier
InChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3
InChI KeyZOYASYRPGHCQHW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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:

Source:

Biological location:

Role

Industrial application:

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 Solubility0.46 g/LALOGPS
logP2.21ALOGPS
logP2.8ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.15 m³·mol⁻¹ChemAxon
Polarizability16.6 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9100000000-a3304cb1a7da3a2d6b76JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-891276fe4e1473af377fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9300000000-05d4739e0a4aa81b02e4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9000000000-115649f5feef61eadc30JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-8469d4c9f9562e1b9f73JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6w-9400000000-6e4438952580059a6b04JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ikl-9400000000-27cade7964f33a124f71JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB008556
KNApSAcK IDNot Available
Chemspider ID4477991
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5319765
PDB IDNot Available
ChEBI 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.. .