1-(1,2-thiazol-5-yl)ethan-1-one

• ChemBase ID: 801040
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: C(=O)(C)c1sncc1
• Canonical SMILES: CC(=O)c1ccns1
• InChI: InChI=1S/C5H5NOS/c1-4(7)5-2-3-6-8-5/h2-3H,1H3
• InChIKey: MBWMPBZHWMUNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,2-thiazol-5-yl)ethanone
• Synonyms: 1-Isothiazol-5-yl-ethanone

Database IDs

• CAS Number: 3684-00-2

CALCULATED PROPERTIES

• Acid pKa: 14.248093
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6329343
• LogD (pH = 7.4): 0.632946
• Log P: 0.6329462
• Molar Refractivity: 32.1859 cm^3
• Polarizability: 11.924551 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%