4-(4-chlorophenyl)pyrimidine-2-thiol

• ChemBase ID: 88752
• Molecular Formular: C10H7ClN2S
• Molecular Mass: 222.69398
• Monoisotopic Mass: 222.00184691
• SMILES: n1c(nc(cc1)c1ccc(cc1)Cl)S
• Canonical SMILES: Clc1ccc(cc1)c1ccnc(n1)S
• InChI: InChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)
• InChIKey: TWKIWOOKHPWUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)pyrimidine-2-thiol
• Synonyms: 4-(4-Chlorophenyl)pyrimidine-2-thiol

Database IDs

• CAS Number: 175203-08-4
• MDL Number: MFCD00174262
• PubChem SID: 162075661
• PubChem CID: 2735805

CALCULATED PROPERTIES

• Acid pKa: 9.078543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4587245
• LogD (pH = 7.4): 3.4501798
• Log P: 3.458849
• Molar Refractivity: 60.2471 cm^3
• Polarizability: 24.429308 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%