dimethyltrisulfide (YMDB01438)

Identification

YMDB ID

YMDB01438

Name

dimethyltrisulfide

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

Dimethyl trisulfide, also known as 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). Dimethyl trisulfide exists in all eukaryotes, ranging from yeast to plants to humans. Based on a literature review a small amount of articles have been published on Dimethyl trisulfide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

(methyldisulfanyl)methane
(methyldithio)methane
1,3-Dimethyltrisulfane
2,3-Dithiabutane
2,3,4-Trithiapentane
Dimethyl disulfide
Dimethyl disulphide
dimethyl trisufide
Dimethyl trisulfide
Dimethyl trisulphide
dimethyldisulfide
Disulfide dimethyl
Disulfide, dimethyl
DMDS
DMTS
Methyl disulfide
Methyl trisulfide
Methyldisulfanylmethane
Methyldisulfide
Methyldithiomethane
Sulfa-hitech
Trisulfide, dimethyl
(Methyltrisulphanyl)methane
1,3-Dimethyltrisulfane (acd/name 4.0)
CH3SSSCH3
Sulfa-hitech 0382
Dimethyltrisulphide

CAS number

3658-80-8

Weight

Average: 126.264
Monoisotopic: 125.963162262

InChI Key

YWHLKYXPLRWGSE-UHFFFAOYSA-N

InChI

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

IUPAC Name

dimethyltrisulfane

Traditional IUPAC Name

dimethyl trisulfide

Chemical Formula

C₂H₆S₃

SMILES

CSSSC

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 )

Physical Properties

State

Liquid

Charge

Melting point

-85 °C

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	1.77 [HANSCH,C ET AL. (1995)]	PhysProp

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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Not Available

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

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

References

References:

Mahadevan, K., Farmer, L. (2006). "Key odor impact compounds in three yeast extract pastes." J Agric Food Chem 54:7242-7250.16968089

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	4608
HMDB ID	HMDB05879
Pubchem Compound ID	12232
Kegg ID	C08371
ChemSpider ID	18219
FOODB ID	FDB012458
Wikipedia ID	Dimethyl trisulfide
BioCyc ID	Not Available

Structure for #<Compound:0xa797a3b8>