ContaminantDB: DIMETHYL TRISULFIDE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:33 UTC

Update Date

2016-11-09 01:09:32 UTC

Accession Number

CHEM005467

Identification

Common Name

DIMETHYL TRISULFIDE

Class

Small 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 Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DMTS	Kegg
Dimethyl trisulphide	Generator
(Methyltrisulphanyl)methane	Generator, HMDB
(Methyldisulfanyl)methane	HMDB
(methyldithio)Methane	HMDB
1,3-Dimethyltrisulfane (acd/name 4.0)	HMDB
2,3,4-Trithiapentane	HMDB
2,3-Dithiabutane	HMDB
CH3SSSCH3	HMDB
Dimethyl disulfide	HMDB
Dimethyl disulphide	HMDB
Dimethyl trisufide	HMDB
Dimethyldisulfide	HMDB
Disulfide dimethyl	HMDB
DMDS	HMDB
Methyl disulfide	HMDB
Methyl trisulfide	HMDB
Methyldisulfanylmethane	HMDB
Methyldisulfide	HMDB
Methyldithiomethane	HMDB
Sulfa-hitech	HMDB
Sulfa-hitech 0382	HMDB
Trisulfide, dimethyl	HMDB
Dimethyltrisulphide	Generator

Chemical Formula

C₂H₆S₃

Average Molecular Mass

126.264 g/mol

Monoisotopic Mass

125.963 g/mol

CAS Registry Number

3658-80-8

IUPAC Name

dimethyltrisulfane

Traditional Name

dimethyl trisulfide

SMILES

CSSSC

InChI Identifier

InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3

InChI Key

YWHLKYXPLRWGSE-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).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic trisulfides

Sub Class

Not Available

Direct Parent

Organic trisulfides

Alternative Parents

Substituents

Organic trisulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic trisulfide (CHEBI:4614 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.2 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.94	ChemAxon
logS	-1.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.9 m³·mol⁻¹	ChemAxon
Polarizability	12.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-8900000000-51e17f5b584d2fdfd191	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-8900000000-51e17f5b584d2fdfd191	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9300000000-037f42abb3957558d4e7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-61231e5b160f22dd1c56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9800000000-eb790025dc00755388c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-f4c5d73c87f08fa91de0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-5e8315171f233d541f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0096-9400000000-793416ef4f3539a79906	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-48ed295af11468ac4ccb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9400000000-e613f769a7029426976e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-387982f94fea0aab542b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-c6b3a8b5e85e7e221ef6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-46805203bee461064225	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9000000000-40243fb3cada14f287f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1d58e6810a052e42af36	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004j-9400000000-4e5c63061823b6b4c4cc	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum