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

• ChemBase ID: 292408
• Molecular Formular: C4H5NO2S
• Molecular Mass: 131.153
• Monoisotopic Mass: 131.00409941
• SMILES: CC1SC(=O)NC1=O
• Canonical SMILES: O=C1SC(C(=O)N1)C
• InChI: InChI=1S/C4H5NO2S/c1-2-3(6)5-4(7)8-2/h2H,1H3,(H,5,6,7)
• InChIKey: PTXFGUVCXVEZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3805-23-0
• PubChem SID: 180677939
• PubChem CID: 10844415

CALCULATED PROPERTIES

• Acid pKa: 6.6209617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25968757
• LogD (pH = 7.4): -0.52605826
• Log P: 0.29099998
• Molar Refractivity: 30.0335 cm^3
• Polarizability: 11.851811 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%