1-(2-methyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 244659
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: c1(sc(nc1)C)C(=O)C
• Canonical SMILES: Cc1ncc(s1)C(=O)C
• InChI: InChI=1S/C6H7NOS/c1-4(8)6-3-7-5(2)9-6/h3H,1-2H3
• InChIKey: ANUKYNIYGCGGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 1-(2-methyl-1,3-thiazol-5-yl)ethan-1-one

Database IDs

• MDL Number: MFCD16834384
• PubChem SID: 164300569
• PubChem CID: 20815186

CALCULATED PROPERTIES

• Acid pKa: 14.569907
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44503018
• LogD (pH = 7.4): 0.44518822
• Log P: 0.44519025
• Molar Refractivity: 35.894 cm^3
• Polarizability: 13.657772 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.808

Product Information

• Purity: 95%