1,2-thiazole

• ChemBase ID: 127921
• Molecular Formular: C3H3NS
• Molecular Mass: 85.12762
• Monoisotopic Mass: 84.9986201
• SMILES: n1sccc1
• Canonical SMILES: c1ccns1
• InChI: InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H
• InChIKey: ZLTPDFXIESTBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-thiazole
• IUPAC Traditional name: isothiazole
• Synonyms: 1,2-thiazole; Isothiazole; 1,2-Thiazole

Database IDs

• CAS Number: 288-16-4
• MDL Number: MFCD00020818
• PubChem SID: 162222238
• PubChem CID: 67515
• CHEBI ID: 35600
• Chemspider ID: 60838
• Wikipedia Title: Isothiazole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.94273317
• LogD (pH = 7.4): 0.9428577
• Log P: 0.9428593
• Molar Refractivity: 21.999 cm^3
• Polarizability: 8.138023 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114°C
• pKa: -0.5 (of conjugate acid)

Product Information

• Purity: 95+%; 96%