3-(2-oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 812264
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: S1C(=O)N(C(=O)C1)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C11H9NO3S/c13-9(8-4-2-1-3-5-8)6-12-10(14)7-16-11(12)15/h1-5H,6-7H2
• InChIKey: QQNMJMDYFPPGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(2-OXO-2-PHENYLETHYL)-1,3-THIAZOLIDINE-2,4-DIONE

Database IDs

• CAS Number: 88419-01-6

CALCULATED PROPERTIES

• Acid pKa: 14.802784
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1781342
• LogD (pH = 7.4): 1.1781342
• Log P: 1.1781342
• Molar Refractivity: 60.338 cm^3
• Polarizability: 23.284855 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%