DIMETHYL TRISULFIDE (CHEM005467)

Record Information
Version1.0
Creation Date2016-05-19 02:02:33 UTC
Update Date2026-08-22 09:57:44 UTC
Accession NumberCHEM005467
Identification
Common NameDIMETHYL TRISULFIDE
ClassSmall Molecule
Description
Dimethyltrisulfide, also known as sulfa-hitech or DMTS, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Dimethyltrisulfide exists as a solid, possibly soluble (in water), and possibly neutral molecule. Dimethyltrisulfide exists in all eukaryotes, ranging from yeast to humans. Dimethyltrisulfide has been found to be associated with several diseases known as crohn's disease, pervasive developmental disorder not otherwise specified, nonalcoholic fatty liver disease, and autism; also dimethyltrisulfide has been linked to the inborn metabolic disorders including celiac disease.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
DMTSKegg
Dimethyl trisulphideGenerator
(Methyltrisulphanyl)methaneGenerator, HMDB
(Methyldisulfanyl)methaneHMDB
(methyldithio)MethaneHMDB
1,3-Dimethyltrisulfane (acd/name 4.0)HMDB
2,3,4-TrithiapentaneHMDB
2,3-DithiabutaneHMDB
CH3SSSCH3HMDB
Dimethyl disulfideHMDB
Dimethyl disulphideHMDB
Dimethyl trisufideHMDB
DimethyldisulfideHMDB
Disulfide dimethylHMDB
DMDSHMDB
Methyl disulfideHMDB
Methyl trisulfideHMDB
MethyldisulfanylmethaneHMDB
MethyldisulfideHMDB
MethyldithiomethaneHMDB
Sulfa-hitechHMDB
Sulfa-hitech 0382HMDB
Trisulfide, dimethylHMDB
DimethyltrisulphideGenerator
Chemical FormulaC2H6S3
Average Molecular Mass126.264 g/mol
Monoisotopic Mass125.963 g/mol
CAS Registry Number3658-80-8
IUPAC Namedimethyltrisulfane
Traditional Namedimethyl trisulfide
SMILESCSSSC
InChI IdentifierInChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3
InChI KeyYWHLKYXPLRWGSE-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 Descriptors
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 Solubility2.2 g/LALOGPS
logP1.26ALOGPS
logP1.94ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.9 m³·mol⁻¹ChemAxon
Polarizability12.46 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 IDHMDB0013780
FooDB IDFDB012458
Phenol Explorer IDNot Available
KNApSAcK IDC00001246
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDimethyl trisulfide
Chemspider ID18219
ChEBI IDNot Available
PubChem Compound ID19310
Kegg Compound IDC08372
YMDB IDYMDB01438
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Vazquez-Landaverde PA, Torres JA, Qian MC: Quantification of trace volatile sulfur compounds in milk by solid-phase microextraction and gas chromatography-pulsed flame photometric detection. J Dairy Sci. 2006 Aug;89(8):2919-27. doi: 10.3168/jds.S0022-0302(06)72564-4.
2. Zlatkis A, Liebich HM: Profile of volatile metabolites in human urine. Clin Chem. 1971 Jul;17(7):592-4.
3. Greenman J, Duffield J, Spencer P, Rosenberg M, Corry D, Saad S, Lenton P, Majerus G, Nachnani S, El-Maaytah M: Study on the organoleptic intensity scale for measuring oral malodor. J Dent Res. 2004 Jan;83(1):81-5.
4. Volozhin AI, Petrovich IuA, Filatova ES, Barer GM, Fomina OL, Kreit KhN, Volozhina SA, Dieva SV: [Volatile compounds in air and oral saliva in healthy people, and in periodontitis and gingivitis patients]. Stomatologiia (Mosk). 2001;80(1):9-12.
5. Jappinen P, Kangas J, Silakoski L, Savolainen H: Volatile metabolites in occupational exposure to organic sulfur compounds. Arch Toxicol. 1993;67(2):104-6.