2,3-disulfanylpropane-1-sulfonic acid

• ChemBase ID: 125210
• Molecular Formular: C3H8O3S3
• Molecular Mass: 188.28882
• Monoisotopic Mass: 187.96355712
• SMILES: O=S(=O)(O)CC(S)CS
• Canonical SMILES: SCC(CS(=O)(=O)O)S
• InChI: InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)
• InChIKey: JLVSRWOIZZXQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-disulfanylpropane-1-sulfonic acid
• IUPAC Traditional name: DMPS
• Synonyms: 2,3-Dimercapto-1-propanesulfonic acid

Database IDs

• CAS Number: 74-61-3
• PubChem SID: 162219560
• PubChem CID: 6321
• CHEBI ID: 888
• Chemspider ID: 6081
• KEGG ID: C10922
• MeSH Name: Unithiol
• Wikipedia Title: 2,3-Dimercapto-1-propanesulfonic_acid

CALCULATED PROPERTIES

• Acid pKa: -0.9190507
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.4542587
• LogD (pH = 7.4): -2.4563901
• Log P: -0.0778724
• Molar Refractivity: 41.3027 cm^3
• Polarizability: 17.111816 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true