1-[2-(4-chlorophenyl)-6H-1,3-thiazin-5-yl]ethan-1-one

• ChemBase ID: 101010
• Molecular Formular: C12H10ClNOS
• Molecular Mass: 251.7319
• Monoisotopic Mass: 251.01716263
• SMILES: N1=C(SCC(=C1)C(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)C1=CN=C(SC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNOS/c1-8(15)10-6-14-12(16-7-10)9-2-4-11(13)5-3-9/h2-6H,7H2,1H3
• InChIKey: NEKOTKLWPGNIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-6H-1,3-thiazin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-6H-1,3-thiazin-5-yl]ethanone
• Synonyms: 1-[2-(4-chlorophenyl)-6H-1,3-thiazin-5-yl]ethan-1-one

Database IDs

• CAS Number: 219539-29-4
• MDL Number: MFCD00276113
• PubChem SID: 162087616
• PubChem CID: 2799112

CALCULATED PROPERTIES

• Acid pKa: 18.842604
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1521513
• LogD (pH = 7.4): 3.1616292
• Log P: 3.1617513
• Molar Refractivity: 68.6162 cm^3
• Polarizability: 26.14708 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%