2,3-dihydro-1,3-thiazol-2-one

• ChemBase ID: 260801
• Molecular Formular: C3H3NOS
• Molecular Mass: 101.12702
• Monoisotopic Mass: 100.99353472
• SMILES: c1(=O)[nH]ccs1
• Canonical SMILES: O=c1scc[nH]1
• InChI: InChI=1S/C3H3NOS/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
• InChIKey: CZWWCTHQXBMHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,3-thiazol-2-one
• IUPAC Traditional name: 3H-1,3-thiazol-2-one
• Synonyms: 2,3-dihydro-1,3-thiazol-2-one

Database IDs

• MDL Number: MFCD02094166
• PubChem SID: 164316711
• PubChem CID: 11228767

CALCULATED PROPERTIES

• Acid pKa: 10.650694
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3660067
• LogD (pH = 7.4): 0.36579344
• Log P: 0.3660094
• Molar Refractivity: 24.9315 cm^3
• Polarizability: 9.625334 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.174

Product Information

• Purity: 95%