1,3-thiazolidine-2,5-dione

• ChemBase ID: 798933
• Molecular Formular: C3H3NO2S
• Molecular Mass: 117.12642
• Monoisotopic Mass: 116.98844934
• SMILES: S1C(=O)NCC1=O
• Canonical SMILES: O=C1NCC(=O)S1
• InChI: InChI=1S/C3H3NO2S/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)
• InChIKey: STHGEDCARBQXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazolidine-2,5-dione
• IUPAC Traditional name: 1,3-thiazolidine-2,5-dione
• Synonyms: 2,5-Thiazolidinedione

Database IDs

• CAS Number: 16874-97-8

CALCULATED PROPERTIES

• Acid pKa: 11.399895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27776474
• LogD (pH = 7.4): -0.27780274
• Log P: -0.27776426
• Molar Refractivity: 25.5396 cm^3
• Polarizability: 10.055907 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%