Milk Composition Database: Showing metabocard for Dimethyldisulfide (BMDB0005879)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:19:13 UTC

Update Date

2020-06-04 20:38:16 UTC

MCDB ID

BMDB0005879

Secondary Accession Numbers

BMDB05879

Metabolite Identification

Common Name

Dimethyldisulfide

Description

Dimethyldisulfide, also known as sulfa-hitech or 2,3-dithiabutane, belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Dimethyldisulfide exists as a solid, possibly soluble (in water), and possibly neutral molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,3-Dithiabutane	ChEBI
Dimethyl disulphide	ChEBI
Methyl disulfide	ChEBI
Dimethyl disulfide	Generator
Methyl disulphide	Generator
Dimethyldisulphide	Generator
(Methyldisulfanyl)methane	HMDB
(methyldithio)Methane	HMDB
Disulfide dimethyl	HMDB
DMDS	HMDB
Methyldisulfanylmethane	HMDB
Methyldisulfide	HMDB
Methyldithiomethane	HMDB
Sulfa-hitech	HMDB
Sulfa-hitech 0382	HMDB
Dimethyldisulfide	ChEBI

Chemical Formula

C₂H₆S₂

Average Molecular Weight

94.199

Monoisotopic Molecular Weight

93.991091572

IUPAC Name

(methyldisulfanyl)methane

Traditional Name

dimethyl disulfide

CAS Registry Number

624-92-0

SMILES

CSSC

InChI Identifier

InChI=1S/C2H6S2/c1-3-4-2/h1-2H3

InChI Key

WQOXQRCZOLPYPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Dialkyldisulfides

Direct Parent

Dialkyldisulfides

Alternative Parents

Substituents

Dialkyldisulfide
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic disulfide (CHEBI:4608 )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-85 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3 mg/mL at 25 °C	Not Available
LogP	1.77	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	1.15	ALOGPS
logP	1.35	ChemAxon
logS	-1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	27.15 m³·mol⁻¹	ChemAxon
Polarizability	9.81 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)	splash10-0005-9000000000-41761824faab2335162b	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0005-9000000000-61860690131d526ccbcd	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0005-9000000000-41761824faab2335162b	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0005-9000000000-61860690131d526ccbcd	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9000000000-97640eecd2e825d92614	2017-09-01	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	splash10-0006-9000000000-d07f637646d53e0944c8	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-26e3c12a663eae500df3	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000000000-1d9c7a25e309969d69a2	2016-08-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-edf3b70601a5f19f86a2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-9000000000-f1ba1d7c13a44ac40571	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-0d55ed2a736557bc36e7	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-7a6f5e3a21ff023e3e84	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-e06273782ad4ebdfb891	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-a70cb332674d82bdb84a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0005-9000000000-79b2902c2ac4f0338789	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-33c19dd2a4ab263fcb74	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-002e-9000000000-064e4dcc87016a4be743	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-24	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	0.002 +/- 0.002 uM	PMID: 12463694	details
Detected and Quantified	0.002 +/- 0.002 uM	PMID: 12463694	details
Detected and Quantified	0.001 +/- 0.001 uM	PMID: 12463694	details
Detected and Quantified	0.00003 uM	PMID: 16840607	details
Detected and Quantified	0.00011 uM	PMID: 16840607	details
Detected and Quantified	0.0002 uM	PMID: 16840607	details
Detected and Quantified	0.00031 uM	PMID: 16840607	details
Detected and Quantified	0.0001 uM	PMID: 16840607	details
Detected and Quantified	0.0004 uM	PMID: 16840607	details
Detected and Quantified	0.00011 uM	PMID: 16840607	details
Detected and Quantified	0.0002 uM	PMID: 16840607	details
Detected and Quantified	0.00011 uM	PMID: 16840607	details
Detected and Quantified	0.0004 uM	PMID: 16840607	details
Detected and Quantified	0.00033 uM	PMID: 16840607	details
Detected and Quantified	0.0004 uM	PMID: 16840607	details

External Links

HMDB ID

HMDB0005879

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

Methyl_disulfide

METLIN ID

Not Available

PubChem Compound

12232

PDB ID

Not Available

ChEBI ID

4608

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]
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 Dimethyldisulfide (BMDB0005879)

Structure for BMDB0005879 (Dimethyldisulfide)