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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:31 UTC

Update Date

2023-02-21 17:21:03 UTC

HMDB ID

HMDB0031631

Secondary Accession Numbers

HMDB31631

Metabolite Identification

Common Name

1,2-Propanedithiol

Description

1,2-Propanedithiol, also known as 1,2-dimercaptopropane, 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 1,2-Propanedithiol.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dimercaptopropane	MeSH
1,2-Dithiolpropane	HMDB
1,2-Propanedithiol-propylene dimercaptan	HMDB
1-Methyl-1,2-ethanedithiol	HMDB
2,3-Dimercaptopropane	HMDB
Dithiopropylene glycol	HMDB
FEMA 3520	HMDB
Propane-1,2-dithiol	HMDB
Propylene dithioglycol	HMDB
1,2-Propanedithiol	MeSH

Chemical Formula

C₃H₈S₂

Average Molecular Weight

108.226

Monoisotopic Molecular Weight

108.006741636

IUPAC Name

propane-1,2-dithiol

Traditional Name

1,2-propanedithiol

CAS Registry Number

814-67-5

SMILES

CC(S)CS

InChI Identifier

InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3

InChI Key

YGKHJWTVMIMEPQ-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

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031631)
Cytoplasm (HMDB: HMDB0031631)

Source

Endogenous

Endogenous (HMDB: HMDB0031631)

Exogenous

Food

Food (HMDB: HMDB0031631)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031631)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	152.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	4484 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.933 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.94 g/L	ALOGPS
logP	1.18	ALOGPS
logP	1.37	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.74	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	31.31 m³·mol⁻¹	ChemAxon
Polarizability	11.98 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]+	119.621	31661259
DarkChem	[M-H]-	113.307	31661259
DeepCCS	[M+H]+	127.171	30932474
DeepCCS	[M-H]-	125.248	30932474
DeepCCS	[M-2H]-	160.747	30932474
DeepCCS	[M+Na]+	135.126	30932474
AllCCS	[M+H]+	124.8	32859911
AllCCS	[M+H-H2O]+	120.6	32859911
AllCCS	[M+NH4]+	128.7	32859911
AllCCS	[M+Na]+	129.9	32859911
AllCCS	[M-H]-	145.7	32859911
AllCCS	[M+Na-2H]-	151.4	32859911
AllCCS	[M+HCOO]-	157.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Propanedithiol	CC(S)CS	1309.8	Standard polar	33892256
1,2-Propanedithiol	CC(S)CS	847.4	Standard non polar	33892256
1,2-Propanedithiol	CC(S)CS	859.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-Propanedithiol,1TMS,isomer #1	CC(CS)S[Si](C)(C)C	1123.7	Semi standard non polar	33892256
1,2-Propanedithiol,1TMS,isomer #1	CC(CS)S[Si](C)(C)C	1047.4	Standard non polar	33892256
1,2-Propanedithiol,1TMS,isomer #2	CC(S)CS[Si](C)(C)C	1134.0	Semi standard non polar	33892256
1,2-Propanedithiol,1TMS,isomer #2	CC(S)CS[Si](C)(C)C	1054.9	Standard non polar	33892256
1,2-Propanedithiol,2TMS,isomer #1	CC(CS[Si](C)(C)C)S[Si](C)(C)C	1288.8	Semi standard non polar	33892256
1,2-Propanedithiol,2TMS,isomer #1	CC(CS[Si](C)(C)C)S[Si](C)(C)C	1283.2	Standard non polar	33892256
1,2-Propanedithiol,1TBDMS,isomer #1	CC(CS)S[Si](C)(C)C(C)(C)C	1345.8	Semi standard non polar	33892256
1,2-Propanedithiol,1TBDMS,isomer #1	CC(CS)S[Si](C)(C)C(C)(C)C	1291.2	Standard non polar	33892256
1,2-Propanedithiol,1TBDMS,isomer #2	CC(S)CS[Si](C)(C)C(C)(C)C	1340.9	Semi standard non polar	33892256
1,2-Propanedithiol,1TBDMS,isomer #2	CC(S)CS[Si](C)(C)C(C)(C)C	1308.3	Standard non polar	33892256
1,2-Propanedithiol,2TBDMS,isomer #1	CC(CS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	1787.5	Semi standard non polar	33892256
1,2-Propanedithiol,2TBDMS,isomer #1	CC(CS[Si](C)(C)C(C)(C)C)S[Si](C)(C)C(C)(C)C	1749.7	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-Propanedithiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000000000-25f5e855e5632e268693	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Propanedithiol 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-Propanedithiol 10V, Positive-QTOF	splash10-0a4i-5900000000-bbf122f5bd433aec7368	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Positive-QTOF	splash10-0a6r-8900000000-06748d52e6e524c6fa24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Positive-QTOF	splash10-054o-9000000000-15cec229e584131abb30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 10V, Negative-QTOF	splash10-0ac0-9400000000-9faecb119f7bdcc21a87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Negative-QTOF	splash10-05gi-9300000000-62c219c7a5b644d70153	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Negative-QTOF	splash10-0089-9000000000-eda578ca0dca4b1134a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 10V, Negative-QTOF	splash10-0a4i-2900000000-7ddc17c6851e02d27eeb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Negative-QTOF	splash10-05fr-9800000000-0cd89ffe6091ed905f9e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Negative-QTOF	splash10-0a4i-9600000000-6e89986938c67df91bd7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 10V, Positive-QTOF	splash10-0a6r-8900000000-21dd2efe1f01d846e800	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 20V, Positive-QTOF	splash10-004i-9100000000-a1b3c0d2a9a827643b98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Propanedithiol 40V, Positive-QTOF	splash10-002g-9000000000-6f47292441fe9057d7de	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

FDB008275

KNApSAcK ID

Not Available

Chemspider ID

55160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1,2-Propanedithiol

METLIN ID

Not Available

PubChem Compound

61217

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036671

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-Propanedithiol (HMDB0031631)

MOL for HMDB0031631 (1,2-Propanedithiol)

3D MOL for HMDB0031631 (1,2-Propanedithiol)

3D SDF for HMDB0031631 (1,2-Propanedithiol)

3D-SDF for HMDB0031631 (1,2-Propanedithiol)

PDB for HMDB0031631 (1,2-Propanedithiol)

3D PDB for HMDB0031631 (1,2-Propanedithiol)

SMILES for HMDB0031631 (1,2-Propanedithiol)

INCHI for HMDB0031631 (1,2-Propanedithiol)

Structure for HMDB0031631 (1,2-Propanedithiol)

3D Structure for HMDB0031631 (1,2-Propanedithiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra