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

• ChemBase ID: 309829
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: n1c(c2c(OC)cccc2)ccnc1S
• Canonical SMILES: COc1ccccc1c1ccnc(n1)S
• InChI: InChI=1S/C11H10N2OS/c1-14-10-5-3-2-4-8(10)9-6-7-12-11(15)13-9/h2-7H,1H3,(H,12,13,15)
• InChIKey: AVRLCQGGAXSRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)pyrimidine-2-thiol
• IUPAC Traditional name: 4-(2-methoxyphenyl)pyrimidine-2-thiol
• Synonyms: 4-(2-methoxyphenyl)-2-pyrimidinethiol

Database IDs

• MDL Number: MFCD11054235

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.697088
• LogD (pH = 7.4): 2.6939993
• Log P: 2.697133
• Molar Refractivity: 61.9055 cm^3
• Polarizability: 25.10459 Å^3
• Polar Surface Area: 35.01 Å^2