3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 816268
• Molecular Formular: C6H7NO3S
• Molecular Mass: 173.18968
• Monoisotopic Mass: 173.01466409
• SMILES: S1C(=O)N(C(=O)C1)CC(=O)C
• Canonical SMILES: CC(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C6H7NO3S/c1-4(8)2-7-5(9)3-11-6(7)10/h2-3H2,1H3
• InChIKey: QYNSXRFEVMYZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-oxopropyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(2-OXOPROPYL)THIAZOLIDINE-2,4-DIONE

Database IDs

• CAS Number: 88419-03-8

CALCULATED PROPERTIES

• Acid pKa: 16.015837
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24647935
• LogD (pH = 7.4): -0.24647935
• Log P: -0.24647935
• Molar Refractivity: 40.072 cm^3
• Polarizability: 15.642324 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%