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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

HMDB0031707

Secondary Accession Numbers

HMDB31707

Metabolite Identification

Common Name

1,2-Ethanedithiol

Description

1,2-Ethanedithiol is found in animal foods. 1,2-Ethanedithiol is present in cooked chicken and beef. 1,2-Ethanedithiol is a flavouring ingredient.1,2-Ethanedithiol is an odorous, colorless liquid with the formula C2H4(SH)2. It has a very characteristic odour which is compared by many people to rotten cabbage. It is a common building block in organic synthesis and an excellent ligand for metal ions

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Mercaptoethanol disulfide	MeSH
BisEDT	MeSH
Bismuth ethanedithiol	MeSH
Ethandithiol	MeSH
Ethanedithiol	MeSH
1,2-Dimercaptoethane	HMDB
1,2-Dithiol ethane	HMDB
1,2-Ethanethiol	HMDB
alpha-Ethylene dimercaptan	HMDB
dithio-Ethylene glycol	HMDB
Dithioethylene glycol	HMDB
Ethylene dimercaptan	HMDB
Ethylene dithioglycol	HMDB
Ethylene mercaptan	HMDB
Ethylenedimercaptan	HMDB
Ethylenedithiol	HMDB
FEMA 3484	HMDB
1,2-Ethanedithiol	MeSH

Chemical Formula

C₂H₆S₂

Average Molecular Weight

94.199

Monoisotopic Molecular Weight

93.991091572

IUPAC Name

ethane-1,2-dithiol

Traditional Name

1,2-ethanedithiol

CAS Registry Number

540-63-6

SMILES

SCCS

InChI Identifier

InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2

InChI Key

VYMPLPIFKRHAAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Sulfury

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031707)
Cytoplasm (HMDB: HMDB0031707)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031707)

Source

Endogenous

Endogenous (HMDB: HMDB0031707)

Exogenous

Food

Food (HMDB: HMDB0031707)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031707)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-41.2 °C	Not Available
Boiling Point	144.00 to 146.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	11220 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.310 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.19 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.98	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	26.92 m³·mol⁻¹	ChemAxon
Polarizability	10.25 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]+	116.274	31661259
DarkChem	[M-H]-	109.762	31661259
DeepCCS	[M+H]+	119.48	30932474
DeepCCS	[M-H]-	117.672	30932474
DeepCCS	[M-2H]-	153.03	30932474
DeepCCS	[M+Na]+	126.588	30932474
AllCCS	[M+H]+	123.5	32859911
AllCCS	[M+H-H2O]+	119.2	32859911
AllCCS	[M+NH4]+	127.5	32859911
AllCCS	[M+Na]+	128.6	32859911
AllCCS	[M-H]-	157.9	32859911
AllCCS	[M+Na-2H]-	164.7	32859911
AllCCS	[M+HCOO]-	172.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Ethanedithiol	SCCS	1327.6	Standard polar	33892256
1,2-Ethanedithiol	SCCS	787.2	Standard non polar	33892256
1,2-Ethanedithiol	SCCS	820.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-Ethanedithiol,1TMS,isomer #1	C[Si](C)(C)SCCS	1132.5	Semi standard non polar	33892256
1,2-Ethanedithiol,1TMS,isomer #1	C[Si](C)(C)SCCS	1010.8	Standard non polar	33892256
1,2-Ethanedithiol,2TMS,isomer #1	C[Si](C)(C)SCCS[Si](C)(C)C	1287.0	Semi standard non polar	33892256
1,2-Ethanedithiol,2TMS,isomer #1	C[Si](C)(C)SCCS[Si](C)(C)C	1266.6	Standard non polar	33892256
1,2-Ethanedithiol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCS	1327.6	Semi standard non polar	33892256
1,2-Ethanedithiol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCS	1273.4	Standard non polar	33892256
1,2-Ethanedithiol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCS[Si](C)(C)C(C)(C)C	1776.3	Semi standard non polar	33892256
1,2-Ethanedithiol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)SCCS[Si](C)(C)C(C)(C)C	1698.3	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-Ethanedithiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dm-9000000000-18bda6a93d731e127ed1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Ethanedithiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Ethanedithiol 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-Ethanedithiol 10V, Positive-QTOF	splash10-0006-9000000000-18a5d53f9d36c5313c72	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Positive-QTOF	splash10-0006-9000000000-5683ee6b1828efe6b3ae	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Positive-QTOF	splash10-01t9-9000000000-310aeddd8b40b061fd53	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Negative-QTOF	splash10-0006-9000000000-47a5b5c455d0a9598afc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Negative-QTOF	splash10-0006-9000000000-e08a12406b9115cdad0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Negative-QTOF	splash10-000x-9000000000-c9c81a09a5a71d8bf377	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Negative-QTOF	splash10-0006-9000000000-642eedb5c952fb3a6a6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Negative-QTOF	splash10-0a4i-9000000000-2c9f9674551d8a811c8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Negative-QTOF	splash10-052f-9000000000-01d79fe4fb934eefcce6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 10V, Positive-QTOF	splash10-03di-9000000000-8220f6670e20d4bfbf5a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 20V, Positive-QTOF	splash10-03di-9000000000-ff9c437be9955d96c16e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Ethanedithiol 40V, Positive-QTOF	splash10-03di-9000000000-010b19c0a4bc13e42e2b	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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+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

FDB008370

KNApSAcK ID

Not Available

Chemspider ID

13865015

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1,2-Ethanedithiol

METLIN ID

Not Available

PubChem Compound

10902

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036471

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-Ethanedithiol (HMDB0031707)

MOL for HMDB0031707 (1,2-Ethanedithiol)

3D MOL for HMDB0031707 (1,2-Ethanedithiol)

3D SDF for HMDB0031707 (1,2-Ethanedithiol)

3D-SDF for HMDB0031707 (1,2-Ethanedithiol)

PDB for HMDB0031707 (1,2-Ethanedithiol)

3D PDB for HMDB0031707 (1,2-Ethanedithiol)

SMILES for HMDB0031707 (1,2-Ethanedithiol)

INCHI for HMDB0031707 (1,2-Ethanedithiol)

Structure for HMDB0031707 (1,2-Ethanedithiol)

3D Structure for HMDB0031707 (1,2-Ethanedithiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra