Showing Compound 1,2-Ethanedithiol (FDB008370)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:03 UTC

Update date

2019-11-26 03:02:32 UTC

Primary ID

FDB008370

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,2-Ethanedithiol

Description

1,2-Ethanedithiol, also known as bisedt, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,2-Ethanedithiol is a sulfury tasting compound. Based on a literature review very few articles have been published on 1,2-Ethanedithiol.

CAS Number

540-63-6

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	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
α-ethylene dimercaptan	biospider
Ethylene glycol, dithio-	biospider

Predicted 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

Chemical Formula

C2H6S2

IUPAC name

ethane-1,2-dithiol

InChI Identifier

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

InChI Key

VYMPLPIFKRHAAC-UHFFFAOYSA-N

Isomeric SMILES

SCCS

Average Molecular Weight

94.199

Monoisotopic Molecular Weight

93.991091572

Classification

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

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 25.50%; H 6.42%; S 68.08%	DFC
Melting Point	-41.2 oC
Boiling Point	Bp150 76-81°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	pKa2 10.56 (25°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,2-Ethanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03dm-9000000000-18bda6a93d731e127ed1	Spectrum
Predicted GC-MS	1,2-Ethanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,2-Ethanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-18a5d53f9d36c5313c72	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-5683ee6b1828efe6b3ae	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-9000000000-310aeddd8b40b061fd53	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-47a5b5c455d0a9598afc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-e08a12406b9115cdad0e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9000000000-c9c81a09a5a71d8bf377	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-642eedb5c952fb3a6a6a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-2c9f9674551d8a811c8e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-01d79fe4fb934eefcce6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-8220f6670e20d4bfbf5a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-ff9c437be9955d96c16e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-010b19c0a4bc13e42e2b	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13865015

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10902

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31707

CRC / DFC (Dictionary of Food Compounds) ID

DHK34-M:DHK34-M

EAFUS ID

1118

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1036471

SuperScent ID

Not Available

Wikipedia ID

1,2-Ethanedithiol

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sulfury	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference