5-(chloromethyl)-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 803739
• Molecular Formular: C6H7ClN2S
• Molecular Mass: 174.65118
• Monoisotopic Mass: 174.00184691
• SMILES: c1(cnc(nc1)SC)CCl
• Canonical SMILES: CSc1ncc(cn1)CCl
• InChI: InChI=1S/C6H7ClN2S/c1-10-6-8-3-5(2-7)4-9-6/h3-4H,2H2,1H3
• InChIKey: RZKYCJRBHZIQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-(chloromethyl)-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-(CHLOROMETHYL)-2-(METHYLSULFANYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9439367
• LogD (pH = 7.4): 1.9439801
• Log P: 1.9439807
• Molar Refractivity: 45.2941 cm^3
• Polarizability: 17.137358 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%