Milk Composition Database: Showing metabocard for Dimethyl trisulfide (BMDB0013780)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:40:55 UTC

Update Date

2020-06-04 20:38:15 UTC

MCDB ID

BMDB0013780

Secondary Accession Numbers

BMDB13780

Metabolite Identification

Common Name

Dimethyl trisulfide

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.

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 Weight

126.264

Monoisotopic Molecular Weight

125.963162262

IUPAC Name

dimethyltrisulfane

Traditional Name

dimethyl trisulfide

CAS Registry Number

3658-80-8

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 )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-85 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	1.94	Extrapolated

Predicted Properties

Property	Value	Source
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	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-8900000000-51e17f5b584d2fdfd191	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-8900000000-51e17f5b584d2fdfd191	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9300000000-037f42abb3957558d4e7	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-61231e5b160f22dd1c56	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9800000000-eb790025dc00755388c6	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-f4c5d73c87f08fa91de0	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-5e8315171f233d541f39	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0096-9400000000-793416ef4f3539a79906	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-48ed295af11468ac4ccb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9400000000-e613f769a7029426976e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-387982f94fea0aab542b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-c6b3a8b5e85e7e221ef6	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-46805203bee461064225	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-9000000000-40243fb3cada14f287f8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-1d58e6810a052e42af36	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004j-9400000000-4e5c63061823b6b4c4cc	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	0.00001 uM	PMID: 16840607	details
Detected and Quantified	0.00006 uM	PMID: 16840607	details
Detected and Quantified	0.00011 uM	PMID: 16840607	details
Detected and Quantified	0.00014 uM	PMID: 16840607	details
Detected and Quantified	0.00003 uM	PMID: 16840607	details
Detected and Quantified	0.0001 uM	PMID: 16840607	details
Detected and Quantified	0.00013 uM	PMID: 16840607	details
Detected and Quantified	0.00015 uM	PMID: 16840607	details
Detected and Quantified	0.0001 uM	PMID: 16840607	details
Detected and Quantified	0.0003 uM	PMID: 16840607	details
Detected and Quantified	0.0003 uM	PMID: 16840607	details
Detected and Quantified	0.0004 uM	PMID: 16840607	details

External Links

HMDB ID

HMDB0013780

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dimethyl trisulfide

METLIN ID

Not Available

PubChem Compound

19310

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

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. [PubMed:16840607 ]

Showing metabocard for Dimethyl trisulfide (BMDB0013780)

Structure for BMDB0013780 (Dimethyl trisulfide)