3,5-DIMETHYL-1,2,4-TRITHIOLANE (CHEM005468)

Record Information
Version1.0
Creation Date2016-05-19 02:02:34 UTC
Update Date2026-08-22 19:02:20 UTC
Accession NumberCHEM005468
Identification
Common Name3,5-DIMETHYL-1,2,4-TRITHIOLANE
ClassSmall Molecule
Description
3,5-Dimethyl-1,2,4-trithiolane is found in animal foods. 3,5-Dimethyl-1,2,4-trithiolane occurs in roast or boiled pork, beef, mutton and chicken. Also in roasted filberts and cooked potato, beans, shrimp and clam. 3,5-Dimethyl-1,2,4-trithiolane is a flavouring ingredient
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-Dimethyl-1,3,4-trithiolaneHMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 1HMDB
3,5-Dimethyl-1,2,-trithiolane, isomer 2HMDB
3,5-Dimethyl-1,2,4-trithiolanHMDB
3,5-Dimethyl-1,2,4-trithiolane, aHMDB
3,5-Dimethyl-1,2,4-trithiolane, bHMDB
FEMA 3541HMDB
Chemical FormulaC4H8S3
Average Molecular Mass152.301 g/mol
Monoisotopic Mass151.979 g/mol
CAS Registry Number23654-92-4
IUPAC Name3,5-dimethyl-1,2,4-trithiolane
Traditional Name3,5-dimethyl-1,2,4-trithiolane
SMILESCC1SSC(C)S1
InChI IdentifierInChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3
InChI KeyHFRUNLRFNNTTPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithiolanes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTrithiolanes
Sub ClassNot Available
Direct ParentTrithiolanes
Alternative Parents
Substituents
  • Trithiolane
  • Organic disulfide
  • Dialkylthioether
  • Thioether
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.43 g/LALOGPS
logP1.97ALOGPS
logP2.03ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.78 m³·mol⁻¹ChemAxon
Polarizability15.55 ųChemAxon
Number of Rings1ChemAxon
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 IDHMDB0031470
FooDB IDFDB008043
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID29707
ChEBI IDNot Available
PubChem Compound ID32033
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.