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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:38 UTC

Update Date

2023-02-21 17:22:44 UTC

HMDB ID

HMDB0032912

Secondary Accession Numbers

HMDB32912

Metabolite Identification

Common Name

Ethyl methyl disulfide

Description

Ethyl methyl disulfide 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. Ethyl methyl disulfide is a sulfurous and truffle tasting compound. Ethyl methyl disulfide is found, on average, in the highest concentration within kohlrabis (Brassica oleracea var. gongylodes). Ethyl methyl disulfide has also been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), green onion, fruits, cabbages (Brassica oleracea var. capitata), and garden onion (var.). This could make ethyl methyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl methyl disulfide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl methyl disulphide	Generator
1-(Methyldisulfanyl)ethane	HMDB
2,3-Dithiapentane	HMDB
Butyl diselenide	HMDB
Disulfide, ethyl methyl	HMDB
Ethanesulfenothioic acid, methyl ester	HMDB
Methyl ethyl disulfide	HMDB
Methyl ethyl disulphide	HMDB
(Methyldisulphanyl)ethane	Generator

Chemical Formula

C₃H₈S₂

Average Molecular Weight

108.226

Monoisotopic Molecular Weight

108.006741636

IUPAC Name

(methyldisulfanyl)ethane

Traditional Name

(methyldisulfanyl)ethane

CAS Registry Number

20333-39-5

SMILES

CCSSC

InChI Identifier

InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3

InChI Key

XLTBPTGNNLIKRW-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

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	137.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1055 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.659 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.71 g/L	ALOGPS
logP	1.94	ALOGPS
logP	1.68	ChemAxon
logS	-1.6	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	31.87 m³·mol⁻¹	ChemAxon
Polarizability	11.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	120.036	31661259
DarkChem	[M-H]-	115.58	31661259
DeepCCS	[M+H]+	125.58	30932474
DeepCCS	[M-H]-	123.731	30932474
DeepCCS	[M-2H]-	159.142	30932474
DeepCCS	[M+Na]+	132.959	30932474
AllCCS	[M+H]+	122.0	32859911
AllCCS	[M+H-H2O]+	117.9	32859911
AllCCS	[M+NH4]+	125.9	32859911
AllCCS	[M+Na]+	127.0	32859911
AllCCS	[M-H]-	144.9	32859911
AllCCS	[M+Na-2H]-	150.5	32859911
AllCCS	[M+HCOO]-	156.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl methyl disulfide	CCSSC	1116.0	Standard polar	33892256
Ethyl methyl disulfide	CCSSC	802.0	Standard non polar	33892256
Ethyl methyl disulfide	CCSSC	854.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl methyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ta-9000000000-90981b4b2495371131fc	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl methyl disulfide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 10V, Positive-QTOF	splash10-0a4i-2900000000-8487cf23d9e829d1f924	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 20V, Positive-QTOF	splash10-08gi-9200000000-41ad2b4c18659086e5c8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 40V, Positive-QTOF	splash10-004j-9000000000-a7362d292c468efd39b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 10V, Negative-QTOF	splash10-056r-9400000000-0e1a2aa4613bc86b0af5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 20V, Negative-QTOF	splash10-01oy-9000000000-61ed0c747ef1d89e5a40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 40V, Negative-QTOF	splash10-06r6-9000000000-e9c564a3883d7bd6f478	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 10V, Negative-QTOF	splash10-06vi-9000000000-8a8321400a22c3f30a53	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 20V, Negative-QTOF	splash10-0a4i-9000000000-8c1f8f43f2a19c537b19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 40V, Negative-QTOF	splash10-0a6r-9000000000-a43278d9db0d0a107db5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 10V, Positive-QTOF	splash10-08fr-9300000000-028837115cc7ca526032	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 20V, Positive-QTOF	splash10-03di-9000000000-e54a34263d32118e52b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl disulfide 40V, Positive-QTOF	splash10-0002-9000000000-7896e3222f404f72cd13	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010895

KNApSAcK ID

Not Available

Chemspider ID

109985

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1495051

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ethyl methyl disulfide (HMDB0032912)

MOL for HMDB0032912 (Ethyl methyl disulfide)

3D MOL for HMDB0032912 (Ethyl methyl disulfide)

3D SDF for HMDB0032912 (Ethyl methyl disulfide)

3D-SDF for HMDB0032912 (Ethyl methyl disulfide)

PDB for HMDB0032912 (Ethyl methyl disulfide)

3D PDB for HMDB0032912 (Ethyl methyl disulfide)

SMILES for HMDB0032912 (Ethyl methyl disulfide)

INCHI for HMDB0032912 (Ethyl methyl disulfide)

Structure for HMDB0032912 (Ethyl methyl disulfide)

3D Structure for HMDB0032912 (Ethyl methyl disulfide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra