1-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 59481
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: n1c(csc1C)C(=O)C
• Canonical SMILES: Cc1scc(n1)C(=O)C
• InChI: InChI=1S/C6H7NOS/c1-4(8)6-3-9-5(2)7-6/h3H,1-2H3
• InChIKey: UJIGIKQKDDJTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(2-Methyl-1,3-thiazol-4-yl)ethanone

Database IDs

• CAS Number: 23002-78-0
• MDL Number: MFCD00278580
• PubChem SID: 162064244
• PubChem CID: 1475027

CALCULATED PROPERTIES

• Acid pKa: 14.54369
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69855344
• LogD (pH = 7.4): 0.69860053
• Log P: 0.6986012
• Molar Refractivity: 35.7379 cm^3
• Polarizability: 13.654815 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.208

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%