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

• ChemBase ID: 231339
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: c1(ncccn1)SCc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1CSc1ncccn1)C(=O)C
• InChI: InChI=1S/C14H14N2O2S/c1-10(17)11-4-5-13(18-2)12(8-11)9-19-14-15-6-3-7-16-14/h3-8H,9H2,1-2H3
• InChIKey: IJJJQLCNLWTGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03981001
• PubChem SID: 164287249
• PubChem CID: 2363732

CALCULATED PROPERTIES

• Acid pKa: 16.24713
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3773372
• LogD (pH = 7.4): 2.3774092
• Log P: 2.37741
• Molar Refractivity: 76.955 cm^3
• Polarizability: 29.300585 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.117

Product Information

• Purity: 95%