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

• ChemBase ID: 42171
• Molecular Formular: C4H5NO2S
• Molecular Mass: 131.153
• Monoisotopic Mass: 131.00409941
• SMILES: N1(C(=O)SCC1=O)C
• Canonical SMILES: CN1C(=O)CSC1=O
• InChI: InChI=1S/C4H5NO2S/c1-5-3(6)2-8-4(5)7/h2H2,1H3
• InChIKey: HMLWNNMYODLLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-methyl-1,3-thiazolidine-2,4-dione
• Synonyms: 3-Methyl-1,3-thiazolane-2,4-dione

Database IDs

• CAS Number: 16312-21-3
• MDL Number: MFCD02194457
• PubChem SID: 162046934
• PubChem CID: 1282062

CALCULATED PROPERTIES

• Acid pKa: 18.086376
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.054088183
• LogD (pH = 7.4): -0.054088183
• Log P: -0.054088183
• Molar Refractivity: 30.4363 cm^3
• Polarizability: 11.851601 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 43 °C; 40-43°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%