potassium 2,4-dioxo-1,3-thiazolidin-3-ide

• ChemBase ID: 243988
• Molecular Formular: C3H2KNO2S
• Molecular Mass: 155.21678
• Monoisotopic Mass: 154.94433099
• SMILES: [N-]1C(=O)SCC1=O.[K+]
• Canonical SMILES: O=C1SCC(=O)[N-]1.[K+]
• InChI: InChI=1S/C3H3NO2S.K/c5-2-1-7-3(6)4-2;/h1H2,(H,4,5,6);/q;+1/p-1
• InChIKey: CTMILBUTPCEHFW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,4-dioxo-1,3-thiazolidin-3-ide
• IUPAC Traditional name: potassium 2,4-dioxo-1,3-thiazolidin-3-ide
• Synonyms: 1,3-thiazolidine-2,4-dione

Database IDs

• CAS Number: 2295-31-0
• MDL Number: MFCD07311133
• PubChem SID: 164299898
• PubChem CID: 12083009

CALCULATED PROPERTIES

• Acid pKa: 6.3595304
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3332943
• LogD (pH = 7.4): -1.3048785
• Log P: -0.27776426
• Molar Refractivity: 24.7396 cm^3
• Polarizability: 9.722265 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.776

Product Information

• Purity: 95%