1-(dimethyl-1,3-thiazol-2-yl)ethan-1-one

• ChemBase ID: 92588
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: s1c(c(C)nc1C(=O)C)C
• Canonical SMILES: CC(=O)c1sc(c(n1)C)C
• InChI: InChI=1S/C7H9NOS/c1-4-6(3)10-7(8-4)5(2)9/h1-3H3
• InChIKey: NQBBXAHMYZUTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazol-2-yl)ethanone
• Synonyms: 2-Acetyl-4,5-dimethylthiazole 97%; 2-Acetyl-4,5-dimethylthiazole

Database IDs

• CAS Number: 7531-76-2
• MDL Number: MFCD03093823
• PubChem SID: 162079286
• PubChem CID: 2756272

CALCULATED PROPERTIES

• Acid pKa: 14.080951
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3444468
• LogD (pH = 7.4): 1.3444617
• Log P: 1.344462
• Molar Refractivity: 40.7942 cm^3
• Polarizability: 15.409816 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true