1-(1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 275741
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: c1(scnc1)C(=O)C
• Canonical SMILES: CC(=O)c1cncs1
• InChI: InChI=1S/C5H5NOS/c1-4(7)5-2-6-3-8-5/h2-3H,1H3
• InChIKey: DBNLYQBYTOYCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-thiazol-5-yl)ethanone
• Synonyms: 1-(1,3-thiazol-5-yl)ethan-1-one

Database IDs

• MDL Number: MFCD08275001
• PubChem SID: 164331651
• PubChem CID: 14042329

CALCULATED PROPERTIES

• Acid pKa: 14.304522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3221196
• LogD (pH = 7.4): 0.3221254
• Log P: 0.32212552
• Molar Refractivity: 31.4533 cm^3
• Polarizability: 11.910306 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.309

Product Information

• Purity: 95%