6-chloro-2-(methylsulfanyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803731
• Molecular Formular: C6H5ClN2OS
• Molecular Mass: 188.6347
• Monoisotopic Mass: 187.98111147
• SMILES: c1c(nc(nc1Cl)SC)C=O
• Canonical SMILES: CSc1nc(C=O)cc(n1)Cl
• InChI: InChI=1S/C6H5ClN2OS/c1-11-6-8-4(3-10)2-5(7)9-6/h2-3H,1H3
• InChIKey: MTNZXXKXZXJUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(methylsulfanyl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 6-chloro-2-(methylsulfanyl)pyrimidine-4-carbaldehyde
• Synonyms: 6-CHLORO-2-(METHYLSULFANYL)PYRIMIDINE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.568003
• LogD (pH = 7.4): 2.5680058
• Log P: 2.568006
• Molar Refractivity: 47.4921 cm^3
• Polarizability: 17.374413 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%