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

• ChemBase ID: 256968
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: c1(sc(nc1C)C(C)(C)C)C(=O)C
• Canonical SMILES: CC(=O)c1sc(nc1C)C(C)(C)C
• InChI: InChI=1S/C10H15NOS/c1-6-8(7(2)12)13-9(11-6)10(3,4)5/h1-5H3
• InChIKey: RODSPZYICFCYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099538
• PubChem SID: 164312878
• PubChem CID: 23590667

CALCULATED PROPERTIES

• Acid pKa: 14.838079
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3760407
• LogD (pH = 7.4): 2.3760962
• Log P: 2.376097
• Molar Refractivity: 54.1879 cm^3
• Polarizability: 20.905962 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%