2-chloro-4-(4-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazine

• ChemBase ID: 82268
• Molecular Formular: C10H7Cl2N3S
• Molecular Mass: 272.15368
• Monoisotopic Mass: 270.9737736
• SMILES: n1c(nc(nc1SC)Cl)c1ccc(cc1)Cl
• Canonical SMILES: CSc1nc(Cl)nc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7Cl2N3S/c1-16-10-14-8(13-9(12)15-10)6-2-4-7(11)5-3-6/h2-5H,1H3
• InChIKey: CZSGOZYEXWHHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazine
• IUPAC Traditional name: 2-chloro-4-(4-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazine
• Synonyms: 2-chloro-4-(4-chlorophenyl)-6-(methylthio)-1,3,5-triazine

Database IDs

• MDL Number: MFCD00830765
• PubChem SID: 162069387
• PubChem CID: 2778303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.859213
• LogD (pH = 7.4): 4.859213
• Log P: 4.859213
• Molar Refractivity: 80.941 cm^3
• Polarizability: 26.743876 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true