(2-chloro-6-methylpyrimidin-4-yl)(phenylsulfanyl)methanone

• ChemBase ID: 86704
• Molecular Formular: C12H9ClN2OS
• Molecular Mass: 264.73066
• Monoisotopic Mass: 264.0124116
• SMILES: n1c(cc(nc1Cl)C)C(=O)Sc1ccccc1
• Canonical SMILES: Cc1nc(Cl)nc(c1)C(=O)Sc1ccccc1
• InChI: InChI=1S/C12H9ClN2OS/c1-8-7-10(15-12(13)14-8)11(16)17-9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: RJSLKZOPTJPYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-methylpyrimidin-4-yl)(phenylsulfanyl)methanone
• IUPAC Traditional name: (2-chloro-6-methylpyrimidin-4-yl)(phenylsulfanyl)methanone
• Synonyms: phenyl 2-chloro-6-methylpyrimidine-4-carbothioate

Database IDs

• MDL Number: MFCD00205185
• PubChem SID: 162073820
• PubChem CID: 2799955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4114962
• LogD (pH = 7.4): 3.4114962
• Log P: 3.4114962
• Molar Refractivity: 70.6866 cm^3
• Polarizability: 26.871275 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true