potassium 2-sulfanylacetate

• ChemBase ID: 111205
• Molecular Formular: C2H3KO2S
• Molecular Mass: 130.20732
• Monoisotopic Mass: 129.94908202
• SMILES: [K+].[O-]C(=O)CS
• Canonical SMILES: [O-]C(=O)CS.[K+]
• InChI: InChI=1S/C2H4O2S.K/c3-2(4)1-5;/h5H,1H2,(H,3,4);/q;+1/p-1
• InChIKey: HYTYHTSMCRDHIM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-sulfanylacetate
• IUPAC Traditional name: potassium ion thioglycolate
• Synonyms: POTASSIUM THIOGLYCOLLATE, 40% SOLUTION

Database IDs

• CAS Number: 34452-51-2
• PubChem SID: 162096567
• PubChem CID: 23688957

CALCULATED PROPERTIES

• Acid pKa: 4.2001157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3153695
• LogD (pH = 7.4): -3.0313642
• Log P: 0.003219707
• Molar Refractivity: 31.31 cm^3
• Polarizability: 7.956367 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218163

MP Biomedicals Rare Chemical collection