1-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase ID: 284171
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: c1(sc(nc1C)C1CC1)C(=O)C
• Canonical SMILES: CC(=O)c1sc(nc1C)C1CC1
• InChI: InChI=1S/C9H11NOS/c1-5-8(6(2)11)12-9(10-5)7-3-4-7/h7H,3-4H2,1-2H3
• InChIKey: DHKVYOBELZNIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)ethanone
• Synonyms: 1-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)ethan-1-one

Database IDs

• MDL Number: MFCD14587794
• PubChem SID: 180669702
• PubChem CID: 54595893

CALCULATED PROPERTIES

• Acid pKa: 14.843733
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3562919
• LogD (pH = 7.4): 1.3563558
• Log P: 1.3563566
• Molar Refractivity: 47.8847 cm^3
• Polarizability: 18.352865 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%