2-[(4-chloro-6-methylpyrimidin-2-yl)sulfanyl]-1-phenylethan-1-one

• ChemBase ID: 16522
• Molecular Formular: C13H11ClN2OS
• Molecular Mass: 278.75724
• Monoisotopic Mass: 278.02806166
• SMILES: c1(C(=O)CSc2nc(cc(n2)Cl)C)ccccc1
• Canonical SMILES: Cc1nc(SCC(=O)c2ccccc2)nc(c1)Cl
• InChI: InChI=1S/C13H11ClN2OS/c1-9-7-12(14)16-13(15-9)18-8-11(17)10-5-3-2-4-6-10/h2-7H,8H2,1H3
• InChIKey: FDZQMNLDPNGZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfanyl]-1-phenylethan-1-one
• IUPAC Traditional name: 2-[(4-chloro-6-methylpyrimidin-2-yl)sulfanyl]-1-phenylethanone
• Synonyms: 2-(4-Chloro-6-methyl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone

Database IDs

• MDL Number: MFCD00508253
• PubChem SID: 160979829
• PubChem CID: 866082

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.232931
• LogD (pH = 7.4): 3.2332153
• Log P: 3.2332191
• Molar Refractivity: 75.9341 cm^3
• Polarizability: 28.652294 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.4884405
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false