METHYL PROPYL TRISULFIDE (CHEM006731)

Record Information
Version1.0
Creation Date2016-05-19 02:17:06 UTC
Update Date2026-08-22 15:33:27 UTC
Accession NumberCHEM006731
Identification
Common NameMETHYL PROPYL TRISULFIDE
ClassSmall Molecule
Description
Methyl 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
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methyl propyl trisulphideGenerator
2,3,4-TrithiaheptaneHMDB
FEMA 3308HMDB
Methylpropyl trisulphideHMDB
Propyl methyl trisulfideHMDB
Trisulfide, methyl propylHMDB
1-Methyl-3-propyltrisulphaneGenerator
Chemical FormulaC4H10S3
Average Molecular Mass154.317 g/mol
Monoisotopic Mass153.994 g/mol
CAS Registry Number17619-36-2
IUPAC Name1-methyl-3-propyltrisulfane
Traditional Name1-methyl-3-propyltrisulfane
SMILESCCCSSSC
InChI IdentifierInChI=1S/C4H10S3/c1-3-4-6-7-5-2/h3-4H2,1-2H3
InChI KeyZOYASYRPGHCQHW-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031871
FooDB IDFDB008556
Phenol Explorer IDNot Available
KNApSAcK IDC00057966
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4477991
ChEBI IDNot Available
PubChem Compound ID5319765
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.