4-(4-methoxyphenyl)pyrimidine-2-thiol

• ChemBase ID: 87523
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: n1ccc(nc1S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccnc(n1)S
• InChI: InChI=1S/C11H10N2OS/c1-14-9-4-2-8(3-5-9)10-6-7-12-11(15)13-10/h2-7H,1H3,(H,12,13,15)
• InChIKey: KSXDNCUHISGCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(4-methoxyphenyl)pyrimidine-2-thiol
• Synonyms: 4-(4-Methoxyphenyl)pyrimidine-2-thiol 95+%; 4-(4-methoxyphenyl)pyrimidine-2-thiol; 4-(4-methoxyphenyl)-2-pyrimidinethiol

Database IDs

• CAS Number: 175202-77-4
• MDL Number: MFCD00085109
• PubChem SID: 162074563
• PubChem CID: 2736768

CALCULATED PROPERTIES

• Acid pKa: 9.469108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.69707
• LogD (pH = 7.4): 2.6935833
• Log P: 2.697133
• Molar Refractivity: 61.9055 cm^3
• Polarizability: 25.09757 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%