1,3-thiazolidin-2-one

• ChemBase ID: 51311
• Molecular Formular: C3H5NOS
• Molecular Mass: 103.1429
• Monoisotopic Mass: 103.00918479
• SMILES: C1(=O)NCCS1
• Canonical SMILES: O=C1NCCS1
• InChI: InChI=1S/C3H5NOS/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
• InChIKey: SLYRGJDSFOCAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazolidin-2-one
• IUPAC Traditional name: 1,3-thiazolidin-2-one
• Synonyms: Thiazolidin-2-one; 1,3-Thiazolan-2-one; 1,3-thiazolidin-2-one

Database IDs

• CAS Number: 2682-49-7
• MDL Number: MFCD01332388
• PubChem SID: 162056074
• PubChem CID: 97431

CALCULATED PROPERTIES

• Acid pKa: 14.7117405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13609801
• LogD (pH = 7.4): 0.136098
• Log P: 0.13609801
• Molar Refractivity: 25.5161 cm^3
• Polarizability: 9.878108 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44 °C; 42-44°C; 51 - 53°C
• Hydrophobicity(logP): 0.028

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%