Jump To Section:

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 18:17:21 UTC

Update Date

2023-02-21 17:23:24 UTC

HMDB ID

HMDB0033552

Secondary Accession Numbers

HMDB33552

Metabolite Identification

Common Name

(±)-1,3-Butanedithiol

Description

(±)-1,3-Butanedithiol 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 (±)-1,3-Butanedithiol.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄H₁₀S₂

Average Molecular Weight

122.252

Monoisotopic Molecular Weight

122.0223917

IUPAC Name

butane-1,3-dithiol

Traditional Name

butane-1,3-dithiol

CAS Registry Number

Not Available

SMILES

CC(S)CCS

InChI Identifier

InChI=1S/C4H10S2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

InChI Key

XMEPRJBZFCWFKN-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

Not Available

Not Available

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	0.38 g/L	ALOGPS
logP	1.62	ALOGPS
logP	1.67	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.84	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	2	ChemAxon
Refractivity	35.94 m³·mol⁻¹	ChemAxon
Polarizability	13.98 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]+	123.092	31661259
DarkChem	[M-H]-	117.818	31661259
DeepCCS	[M+H]+	131.179	30932474
DeepCCS	[M-H]-	129.07	30932474
DeepCCS	[M-2H]-	164.666	30932474
DeepCCS	[M+Na]+	139.197	30932474
AllCCS	[M+H]+	126.8	32859911
AllCCS	[M+H-H2O]+	122.7	32859911
AllCCS	[M+NH4]+	130.6	32859911
AllCCS	[M+Na]+	131.7	32859911
AllCCS	[M-H]-	142.2	32859911
AllCCS	[M+Na-2H]-	146.9	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-1,3-Butanedithiol	CC(S)CCS	1464.0	Standard polar	33892256
(??)-1,3-Butanedithiol	CC(S)CCS	942.5	Standard non polar	33892256
(??)-1,3-Butanedithiol	CC(S)CCS	998.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(±)-1,3-Butanedithiol,1TMS,isomer #1	CC(CCS)S[Si](C)(C)C	1208.1	Semi standard non polar	33892256
(±)-1,3-Butanedithiol,1TMS,isomer #1	CC(CCS)S[Si](C)(C)C	1187.3	Standard non polar	33892256
(±)-1,3-Butanedithiol,1TMS,isomer #2	CC(S)CCS[Si](C)(C)C	1230.1	Semi standard non polar	33892256
(±)-1,3-Butanedithiol,1TMS,isomer #2	CC(S)CCS[Si](C)(C)C	1182.2	Standard non polar	33892256
(±)-1,3-Butanedithiol,2TMS,isomer #1	CC(CCS[Si](C)(C)C)S[Si](C)(C)C	1417.2	Semi standard non polar	33892256
(±)-1,3-Butanedithiol,2TMS,isomer #1	CC(CCS[Si](C)(C)C)S[Si](C)(C)C	1438.9	Standard non polar	33892256
(±)-1,3-Butanedithiol,1TBDMS,isomer #1	CC(CCS)S[Si](C)(C)C(C)(C)C	1446.1	Semi standard non polar	33892256
(±)-1,3-Butanedithiol,1TBDMS,isomer #1	CC(CCS)S[Si](C)(C)C(C)(C)C	1433.5	Standard non polar	33892256
(±)-1,3-Butanedithiol,1TBDMS,isomer #2	CC(S)CCS[Si](C)(C)C(C)(C)C	1460.4	Semi standard non polar	33892256
(±)-1,3-Butanedithiol,1TBDMS,isomer #2	CC(S)CCS[Si](C)(C)C(C)(C)C	1435.0	Standard non polar	33892256
(±)-1,3-Butanedithiol,2TBDMS,isomer #1	CC(CCS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	1887.3	Semi standard non polar	33892256
(±)-1,3-Butanedithiol,2TBDMS,isomer #1	CC(CCS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	1879.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1,3-Butanedithiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9100000000-f8d63911697fd0565034	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-1,3-Butanedithiol 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 - (±)-1,3-Butanedithiol 10V, Positive-QTOF	splash10-00dr-6900000000-4db9b65fbf1dedc048a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 20V, Positive-QTOF	splash10-00dr-7900000000-3b5f4a0c644272b80832	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 40V, Positive-QTOF	splash10-0a4i-9000000000-0bda58f484f7c14c4f2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 10V, Negative-QTOF	splash10-00di-3900000000-b0a76970a454b6b71b33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 20V, Negative-QTOF	splash10-00di-5900000000-4acacc3b7d8e9619509d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 40V, Negative-QTOF	splash10-001i-9000000000-6123973948405f506338	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 10V, Negative-QTOF	splash10-00di-0900000000-c6c90ee53e3ecbfbad51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 20V, Negative-QTOF	splash10-00di-3900000000-aa0979792e27e8b1789b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 40V, Negative-QTOF	splash10-00e9-7900000000-7c4f0de7faefb0727aae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 10V, Positive-QTOF	splash10-00dr-8900000000-d89fa6368e4cedc70061	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 20V, Positive-QTOF	splash10-0a4i-9000000000-d7ee4eb423192b57ed11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-1,3-Butanedithiol 40V, Positive-QTOF	splash10-052b-9000000000-b7a773940adbdbed559e	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+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

FDB011617

KNApSAcK ID

Not Available

Chemspider ID

453684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520119

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

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

Showing metabocard for (±)-1,3-Butanedithiol (HMDB0033552)

MOL for HMDB0033552 ((±)-1,3-Butanedithiol)

3D MOL for HMDB0033552 ((±)-1,3-Butanedithiol)

3D SDF for HMDB0033552 ((±)-1,3-Butanedithiol)

3D-SDF for HMDB0033552 ((±)-1,3-Butanedithiol)

PDB for HMDB0033552 ((±)-1,3-Butanedithiol)

3D PDB for HMDB0033552 ((±)-1,3-Butanedithiol)

SMILES for HMDB0033552 ((±)-1,3-Butanedithiol)

INCHI for HMDB0033552 ((±)-1,3-Butanedithiol)

Structure for HMDB0033552 ((±)-1,3-Butanedithiol)

3D Structure for HMDB0033552 ((±)-1,3-Butanedithiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra