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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:57 UTC

Update Date

2023-02-21 17:21:13 UTC

HMDB ID

HMDB0031708

Secondary Accession Numbers

HMDB31708

Metabolite Identification

Common Name

1,2-Bis(methylthio)ethane

Description

1,2-Bis(methylthio)ethane, also known as 1,2-bis(methylsulfanyl)ethane or 2,5-dithiahexane, belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. Based on a literature review very few articles have been published on 1,2-Bis(methylthio)ethane.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Bis(methylmercapto)ethane	HMDB
1,2-Bis(methylsulfanyl)ethane	HMDB
1,2-Bis(methylthio)-ethane	HMDB
1,2-Bis(methylthio)ethane, 9ci	HMDB
2,5-Dithiahexane	HMDB
CH3Sch2ch2Sch3	HMDB
Ethane, 1,2-bis(methylthio)- (9ci)	HMDB
1,2-Bis(methylsulphanyl)ethane	HMDB

Chemical Formula

C₄H₁₀S₂

Average Molecular Weight

122.252

Monoisotopic Molecular Weight

122.0223917

IUPAC Name

1,2-bis(methylsulfanyl)ethane

Traditional Name

ethane, 1,2-bis(methylthio)-

CAS Registry Number

6628-18-8

SMILES

CSCCSC

InChI Identifier

InChI=1S/C4H10S2/c1-5-3-4-6-2/h3-4H2,1-2H3

InChI Key

UJTDKNZVLGVLFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Dialkylthioethers

Direct Parent

Dialkylthioethers

Alternative Parents

Substituents

Dialkylthioether
Sulfenyl compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0031708)
Cytoplasm (HMDB: HMDB0031708)

Source

Endogenous

Endogenous (HMDB: HMDB0031708)

Exogenous

Food

Food (HMDB: HMDB0031708)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	178.00 to 180.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	5188 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.538 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.76	ChemAxon
logS	-2.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	36.22 m³·mol⁻¹	ChemAxon
Polarizability	14.38 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]+	123.143	31661259
DarkChem	[M-H]-	118.124	31661259
DeepCCS	[M+H]+	129.126	30932474
DeepCCS	[M-H]-	127.096	30932474
DeepCCS	[M-2H]-	162.568	30932474
DeepCCS	[M+Na]+	136.804	30932474
AllCCS	[M+H]+	123.8	32859911
AllCCS	[M+H-H2O]+	119.8	32859911
AllCCS	[M+NH4]+	127.6	32859911
AllCCS	[M+Na]+	128.7	32859911
AllCCS	[M-H]-	142.4	32859911
AllCCS	[M+Na-2H]-	147.1	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Bis(methylthio)ethane	CSCCSC	1444.5	Standard polar	33892256
1,2-Bis(methylthio)ethane	CSCCSC	988.4	Standard non polar	33892256
1,2-Bis(methylthio)ethane	CSCCSC	1009.9	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 - 1,2-Bis(methylthio)ethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-cc220b65d5ce80c51410	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Bis(methylthio)ethane 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 - 1,2-Bis(methylthio)ethane 10V, Positive-QTOF	splash10-00di-1900000000-406a2ae8ecf0d6e71a0f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 20V, Positive-QTOF	splash10-00fr-8900000000-af2b109f71ebdc5dc8ac	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 40V, Positive-QTOF	splash10-0a6s-9100000000-449ec1e1cf3e4f8b2ebf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 10V, Negative-QTOF	splash10-0002-9000000000-f2f0e1a833d7f56a05fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 20V, Negative-QTOF	splash10-006t-9300000000-d9db90281f3cad9f42b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 40V, Negative-QTOF	splash10-0002-9000000000-836c50a8237a59a6186a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 10V, Positive-QTOF	splash10-00di-6900000000-76f01b5791b86e948f40	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 20V, Positive-QTOF	splash10-03fr-9000000000-98847199a58ac1dddefe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 40V, Positive-QTOF	splash10-03dj-9000000000-75ca637f2bbf5ed80a76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 10V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 20V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Bis(methylthio)ethane 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	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

FDB008371

KNApSAcK ID

Not Available

Chemspider ID

21628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23110

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1593811

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 1,2-Bis(methylthio)ethane (HMDB0031708)

MOL for HMDB0031708 (1,2-Bis(methylthio)ethane)

3D MOL for HMDB0031708 (1,2-Bis(methylthio)ethane)

3D SDF for HMDB0031708 (1,2-Bis(methylthio)ethane)

3D-SDF for HMDB0031708 (1,2-Bis(methylthio)ethane)

PDB for HMDB0031708 (1,2-Bis(methylthio)ethane)

3D PDB for HMDB0031708 (1,2-Bis(methylthio)ethane)

SMILES for HMDB0031708 (1,2-Bis(methylthio)ethane)

INCHI for HMDB0031708 (1,2-Bis(methylthio)ethane)

Structure for HMDB0031708 (1,2-Bis(methylthio)ethane)

3D Structure for HMDB0031708 (1,2-Bis(methylthio)ethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra