4-(2,4-dichlorophenyl)pyrimidine-2-thiol

• ChemBase ID: 123151
• Molecular Formular: C10H6Cl2N2S
• Molecular Mass: 257.13904
• Monoisotopic Mass: 255.96287456
• SMILES: n1c(c2c(cc(cc2)Cl)Cl)ccnc1S
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1ccnc(n1)S
• InChI: InChI=1S/C10H6Cl2N2S/c11-6-1-2-7(8(12)5-6)9-3-4-13-10(15)14-9/h1-5H,(H,13,14,15)
• InChIKey: OGOFNKASZYQNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorophenyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(2,4-dichlorophenyl)pyrimidine-2-thiol
• Synonyms: 4-(2,4-dichlorophenyl)pyrimidine-2-thiol

Database IDs

• PubChem SID: 162217504
• PubChem CID: 4773626

CALCULATED PROPERTIES

• Acid pKa: 8.700723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0626245
• LogD (pH = 7.4): 4.0425034
• Log P: 4.062894
• Molar Refractivity: 65.0519 cm^3
• Polarizability: 26.306925 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true