ContaminantDB: 2,3-Dimercapto-1-propanesulfonic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:57:35 UTC

Update Date

2016-11-09 01:23:18 UTC

Accession Number

CHEM045229

Identification

Common Name

2,3-Dimercapto-1-propanesulfonic acid

Class

Small Molecule

Description

An alkanesulfonic acid that is propane-1-sulfonic acid substituted by sulfanyl groups at positions 2 and 3.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
(+-)-2,3-Dimercapto-1-propanesulfonic acid	ChEBI
2,3-Dimercapto-1-propanesulfonic acid	ChEBI
2,3-Dimercaptopropan-1-sulfonsaeure	ChEBI
2,3-Dimercaptopropane-1-sulfonic acid	ChEBI
DL-2,3-Dimercaptopropane-1-sulfonic acid	ChEBI
DMPS	ChEBI
(+-)-2,3-Dimercapto-1-propanesulfonate	Generator
(+-)-2,3-Dimercapto-1-propanesulphonate	Generator
(+-)-2,3-Dimercapto-1-propanesulphonic acid	Generator
2,3-Dimercapto-1-propanesulfonate	Generator
2,3-Dimercapto-1-propanesulphonate	Generator
2,3-Dimercapto-1-propanesulphonic acid	Generator
2,3-Dimercaptopropan-1-sulphonsaeure	Generator
2,3-Dimercaptopropane-1-sulfonate	Generator
2,3-Dimercaptopropane-1-sulphonate	Generator
2,3-Dimercaptopropane-1-sulphonic acid	Generator
DL-2,3-Dimercaptopropane-1-sulfonate	Generator
DL-2,3-Dimercaptopropane-1-sulphonate	Generator
DL-2,3-Dimercaptopropane-1-sulphonic acid	Generator
2,3-Disulfanylpropane-1-sulfonate	Generator
2,3-Disulphanylpropane-1-sulphonate	Generator
2,3-Disulphanylpropane-1-sulphonic acid	Generator
2,3-Dimercaptopropane-1-sulfonate sodium	MeSH
Mercuval	MeSH
Unithiol	MeSH
Unitiol	MeSH
2,3 Dimercapto 1 propanesulfonic acid	MeSH
Sodium 2,3-dimercaptopropane sulfonate	MeSH
2,3-Dimercaptopropane sulfonate, sodium	MeSH
2,3 Dimercaptopropane 1 sulfonate sodium	MeSH
Sodium 2,3-dithiopropanesulfate	MeSH
DMPS-Heyl	MeSH
2,3 Dimercaptopropane 1 sodium sulfonate	MeSH
2,3-Dimercaptopropane 1-sodium sulfonate	MeSH
DMPS Heyl	MeSH
1-Sodium sulfonate, 2,3-dimercaptopropane	MeSH
2,3 Dimercaptopropanesulfonic acid	MeSH
Dimaval	MeSH
2,3-Dithiopropanesulfate, sodium	MeSH
2,3-Dimercaptopropanesulfonic acid	MeSH
Biosyn brand OF unithiol	MeSH
Heyl brand OF unithiol	MeSH

Chemical Formula

C₃H₈O₃S₃

Average Molecular Mass

188.270 g/mol

Monoisotopic Mass

187.964 g/mol

CAS Registry Number

74-61-3

IUPAC Name

2,3-disulfanylpropane-1-sulfonic acid

Traditional Name

DMPS

SMILES

OS(=O)(=O)CC(S)CS

InChI Identifier

InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)

InChI Key

JLVSRWOIZZXQAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dithiol (CHEBI:888 )
alkanesulfonic acid (CHEBI:888 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.78 g/L	ALOGPS
logP	-0.21	ALOGPS
logP	-0.078	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-0.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	41.3 m³·mol⁻¹	ChemAxon
Polarizability	17.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pb9-8900000000-11c9e8ea3420ff769476	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0900000000-9c58b13de37c984e4576	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pi9-2900000000-c76424e830134c8edfff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-9400000000-e16d6a002176e4805ec9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-8900000000-3c3a975eb65bfd0d9e1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9300000000-397bd9f583d17a93b9dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-32be7de692d6b59b5e20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0900000000-6e2234baa8676be53a9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9400000000-7fca6325a3663f792fda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-074i-9000000000-4530b7c1f540f316a216	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-cdba2e6c8120914357d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-cd329a512507ccddcbc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-1455f32f37c58f7e4f21	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

888

PubChem Compound ID

6321

Kegg Compound ID

C10922

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17940195

2,3-Dimercapto-1-propanesulfonic acid (CHEM045229)

Structure for CHEM045229: 2,3-Dimercapto-1-propanesulfonic acid