5,5-dimethyl-1,3-thiazolidine-2,4-dione

• ChemBase ID: 236060
• Molecular Formular: C5H7NO2S
• Molecular Mass: 145.17958
• Monoisotopic Mass: 145.01974947
• SMILES: N1C(=O)SC(C1=O)(C)C
• Canonical SMILES: O=C1NC(=O)C(S1)(C)C
• InChI: InChI=1S/C5H7NO2S/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)
• InChIKey: UWXNEBLQDNYFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 5,5-dimethyl-1,3-thiazolidine-2,4-dione
• Synonyms: 5,5-dimethyl-1,3-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD20727847
• PubChem SID: 164291970
• PubChem CID: 13325830

CALCULATED PROPERTIES

• Acid pKa: 6.882449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7063317
• LogD (pH = 7.4): 0.10704535
• Log P: 0.72376585
• Molar Refractivity: 34.7468 cm^3
• Polarizability: 13.671035 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.087

Product Information

• Purity: 95%