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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:45 UTC

Update Date

2023-02-21 17:21:48 UTC

HMDB ID

HMDB0032253

Secondary Accession Numbers

HMDB32253

Metabolite Identification

Common Name

Ethane-1,1-dithiol

Description

Ethane-1,1-dithiol, also known as bisedt or ethandithiol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Based on a literature review very few articles have been published on Ethane-1,1-dithiol.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,1-Ethanedithiol	HMDB
Ethanedithiol	HMDB
1,2-Ethanedithiol	HMDB
2-Mercaptoethanol disulfide	HMDB
BisEDT	HMDB
Bismuth ethanedithiol	HMDB
Ethandithiol	HMDB

Chemical Formula

C₂H₆S₂

Average Molecular Weight

94.199

Monoisotopic Molecular Weight

93.991091572

IUPAC Name

ethane-1,1-dithiol

Traditional Name

(methyldithio)methane

CAS Registry Number

69382-62-3

SMILES

CC(S)S

InChI Identifier

InChI=1S/C2H6S2/c1-2(3)4/h2-4H,1H3

InChI Key

DHBXNPKRAUYBTH-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

Cellular substructure

Extracellular (HMDB: HMDB0032253)
Cytoplasm (HMDB: HMDB0032253)

Source

Endogenous

Endogenous (HMDB: HMDB0032253)

Exogenous

Food

Food (HMDB: HMDB0032253)

Exogenous (HMDB: HMDB0032253)

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.25 g/L	ALOGPS
logP	1.08	ALOGPS
logP	1.25	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.5 m³·mol⁻¹	ChemAxon
Polarizability	10.04 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]+	115.866	31661259
DarkChem	[M-H]-	109.26	31661259
DeepCCS	[M+H]+	128.323	30932474
DeepCCS	[M-H]-	126.278	30932474
DeepCCS	[M-2H]-	161.839	30932474
DeepCCS	[M+Na]+	136.375	30932474
AllCCS	[M+H]+	121.3	32859911
AllCCS	[M+H-H2O]+	117.1	32859911
AllCCS	[M+NH4]+	125.3	32859911
AllCCS	[M+Na]+	126.4	32859911
AllCCS	[M-H]-	154.2	32859911
AllCCS	[M+Na-2H]-	161.0	32859911
AllCCS	[M+HCOO]-	168.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethane-1,1-dithiol	CC(S)S	1183.5	Standard polar	33892256
Ethane-1,1-dithiol	CC(S)S	715.5	Standard non polar	33892256
Ethane-1,1-dithiol	CC(S)S	742.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethane-1,1-dithiol,1TMS,isomer #1	CC(S)S[Si](C)(C)C	1021.4	Semi standard non polar	33892256
Ethane-1,1-dithiol,1TMS,isomer #1	CC(S)S[Si](C)(C)C	968.3	Standard non polar	33892256
Ethane-1,1-dithiol,2TMS,isomer #1	CC(S[Si](C)(C)C)S[Si](C)(C)C	1192.5	Semi standard non polar	33892256
Ethane-1,1-dithiol,2TMS,isomer #1	CC(S[Si](C)(C)C)S[Si](C)(C)C	1186.7	Standard non polar	33892256
Ethane-1,1-dithiol,1TBDMS,isomer #1	CC(S)S[Si](C)(C)C(C)(C)C	1257.9	Semi standard non polar	33892256
Ethane-1,1-dithiol,1TBDMS,isomer #1	CC(S)S[Si](C)(C)C(C)(C)C	1206.6	Standard non polar	33892256
Ethane-1,1-dithiol,2TBDMS,isomer #1	CC(S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	1686.7	Semi standard non polar	33892256
Ethane-1,1-dithiol,2TBDMS,isomer #1	CC(S[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	1655.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethane-1,1-dithiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9000000000-7bc2bea1a42c56a5f42f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethane-1,1-dithiol 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 - Ethane-1,1-dithiol 10V, Positive-QTOF	splash10-0006-9000000000-92748910401533cadbe4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 20V, Positive-QTOF	splash10-0006-9000000000-3c952f8abaf044c62c24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 40V, Positive-QTOF	splash10-0403-9000000000-704072d11bee35d5a791	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 10V, Negative-QTOF	splash10-0006-9000000000-98ab611397a1e2358b75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 20V, Negative-QTOF	splash10-0a4l-9000000000-4cd938b25e3fa877c179	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 40V, Negative-QTOF	splash10-000x-9000000000-c82563603f15f86657a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 10V, Positive-QTOF	splash10-03di-9000000000-ff9c437be9955d96c16e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 20V, Positive-QTOF	splash10-03di-9000000000-ff9c437be9955d96c16e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 40V, Positive-QTOF	splash10-03di-9000000000-b8fbeed231e0ac401202	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 10V, Negative-QTOF	splash10-0a4i-9000000000-326cd5264e76eb265087	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 20V, Negative-QTOF	splash10-053r-9000000000-aec6efe7fe40c2555a82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethane-1,1-dithiol 40V, Negative-QTOF	splash10-0006-9000000000-87ef25b577dd058f62a9	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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+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

FDB009363

KNApSAcK ID

C00053123

Chemspider ID

31030

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ethane-1,1-dithiol

METLIN ID

Not Available

PubChem Compound

33645

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Ethane-1,1-dithiol (HMDB0032253)

MOL for HMDB0032253 (Ethane-1,1-dithiol)

3D MOL for HMDB0032253 (Ethane-1,1-dithiol)

3D SDF for HMDB0032253 (Ethane-1,1-dithiol)

3D-SDF for HMDB0032253 (Ethane-1,1-dithiol)

PDB for HMDB0032253 (Ethane-1,1-dithiol)

3D PDB for HMDB0032253 (Ethane-1,1-dithiol)

SMILES for HMDB0032253 (Ethane-1,1-dithiol)

INCHI for HMDB0032253 (Ethane-1,1-dithiol)

Structure for HMDB0032253 (Ethane-1,1-dithiol)

3D Structure for HMDB0032253 (Ethane-1,1-dithiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra