1-{4-hydroxy-3-[(pyrimidin-2-ylsulfanyl)methyl]phenyl}ethan-1-one

• ChemBase ID: 232718
• Molecular Formular: C13H12N2O2S
• Molecular Mass: 260.31158
• Monoisotopic Mass: 260.06194863
• SMILES: c1(ncccn1)SCc1cc(C(=O)C)ccc1O
• Canonical SMILES: Oc1ccc(cc1CSc1ncccn1)C(=O)C
• InChI: InChI=1S/C13H12N2O2S/c1-9(16)10-3-4-12(17)11(7-10)8-18-13-14-5-2-6-15-13/h2-7,17H,8H2,1H3
• InChIKey: QSGRSOKTQCMITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-hydroxy-3-[(pyrimidin-2-ylsulfanyl)methyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-hydroxy-3-[(pyrimidin-2-ylsulfanyl)methyl]phenyl}ethanone
• Synonyms: 1-{4-hydroxy-3-[(pyrimidin-2-ylthio)methyl]phenyl}ethanone

Database IDs

• MDL Number: MFCD04624235
• PubChem SID: 164288628
• PubChem CID: 2400428

CALCULATED PROPERTIES

• Acid pKa: 7.5293407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2274308
• LogD (pH = 7.4): 1.9925747
• Log P: 2.231516
• Molar Refractivity: 72.4727 cm^3
• Polarizability: 27.38987 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%