ChemFOnt: Showing chemical card for 2,3-Dimercapto-1-propanesulfonic acid (CFc000231079)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:09 UTC

Chemfont ID

CFc000231079

Molecule Identification

Common Name

2,3-Dimercapto-1-propanesulfonic acid

Definition

2,3-disulfanylpropane-1-sulfonic acid, also known as DMPS or 2,3-dimercaptopropane-1-sulfonate, 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). 2,3-disulfanylpropane-1-sulfonic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

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 Weight

188.27

Monoisotopic Molecular Weight

187.96355764

IUPAC Name

2,3-disulfanylpropane-1-sulfonic acid

Traditional Name

DMPS

CAS Registry Number

74-61-3

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 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251547)

Process

Not Available

Role

Not Available

Physical Properties

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C10922

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6321

PDB ID

Not Available

ChEBI ID

888

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-Dimercapto-1-propanesulfonic acid (CFc000231079)

MOL for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)

3D MOL for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)

3D SDF for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)

3D-SDF for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)

PDB for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)

3D PDB for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)

SMILES for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)

INCHI for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)

Structure for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)

3D Structure for CFc000231079 (2,3-Dimercapto-1-propanesulfonic acid)