2-(benzylsulfanyl)pyrimidin-4-ol

• ChemBase ID: 813479
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: c1c(nc(nc1)SCc1ccccc1)O
• Canonical SMILES: Oc1ccnc(n1)SCc1ccccc1
• InChI: InChI=1S/C11H10N2OS/c14-10-6-7-12-11(13-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)
• InChIKey: XLYQVVDCFZRIJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(benzylsulfanyl)pyrimidin-4-ol
• Synonyms: 2-BENZYLSULFANYL-PYRIMIDIN-4-OL

CALCULATED PROPERTIES

• Acid pKa: 12.058049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2682977
• LogD (pH = 7.4): 3.2683163
• Log P: 3.268326
• Molar Refractivity: 62.3834 cm^3
• Polarizability: 23.655184 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%