4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]phenol

• ChemBase ID: 10064
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1c(nc(nc1C)Sc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H12N2OS/c1-8-7-9(2)14-12(13-8)16-11-5-3-10(15)4-6-11/h3-7,15H,1-2H3
• InChIKey: FBCAKJCKGFHPEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]phenol
• IUPAC Traditional name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]phenol
• Synonyms: 4-[(4,6-Dimethylpyrimidin-2-yl)thio]phenol

Database IDs

• CAS Number: 107718-34-3
• MDL Number: MFCD00203057
• PubChem SID: 160973371
• PubChem CID: 2736307

CALCULATED PROPERTIES

• Acid pKa: 8.968981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8751044
• LogD (pH = 7.4): 2.8649433
• Log P: 2.876446
• Molar Refractivity: 66.5163 cm^3
• Polarizability: 25.317938 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-193°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false