2-(ethylsulfanyl)-6-methylpyrimidin-4-ol

• ChemBase ID: 113162
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: n1c(nc(cc1O)C)SCC
• Canonical SMILES: CCSc1nc(C)cc(n1)O
• InChI: InChI=1S/C7H10N2OS/c1-3-11-7-8-5(2)4-6(10)9-7/h4H,3H2,1-2H3,(H,8,9,10)
• InChIKey: GWLLWUMNUBVQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-6-methylpyrimidin-4-ol
• IUPAC Traditional name: 2-(ethylsulfanyl)-6-methylpyrimidin-4-ol
• Synonyms: 2-Ethylsulfanyl-6-methyl-pyrimidin-4-ol

Database IDs

• CAS Number: 3019-18-9
• MDL Number: MFCD01150924
• PubChem SID: 162098323
• PubChem CID: 222584

CALCULATED PROPERTIES

• Acid pKa: 12.262066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0319512
• LogD (pH = 7.4): 2.0320241
• Log P: 2.032031
• Molar Refractivity: 47.1109 cm^3
• Polarizability: 17.678177 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.395

Product Information

• Purity: 95+%