1-(4-chlorophenyl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 254942
• Molecular Formular: C12H10ClNOS2
• Molecular Mass: 283.7969
• Monoisotopic Mass: 282.98923363
• SMILES: c1(ncc(s1)C)SCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)CSc1ncc(s1)C
• InChI: InChI=1S/C12H10ClNOS2/c1-8-6-14-12(17-8)16-7-11(15)9-2-4-10(13)5-3-9/h2-6H,7H2,1H3
• InChIKey: LCWPRVYJAMPLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• Synonyms: 1-(4-chlorophenyl)-2-[(5-methyl-1,3-thiazol-2-yl)thio]ethanone

Database IDs

• MDL Number: MFCD09863438
• PubChem SID: 164310852
• PubChem CID: 28819025

CALCULATED PROPERTIES

• Acid pKa: 14.551546
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1150966
• LogD (pH = 7.4): 4.1152973
• Log P: 4.1152997
• Molar Refractivity: 73.409 cm^3
• Polarizability: 28.166023 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.885

Product Information

• Purity: 95%