1-(4-methoxyphenyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 230229
• Molecular Formular: C14H12N2OS
• Molecular Mass: 256.32288
• Monoisotopic Mass: 256.06703401
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)OC)S
• Canonical SMILES: COc1ccc(cc1)n1c(S)nc2c1cccc2
• InChI: InChI=1S/C14H12N2OS/c1-17-11-8-6-10(7-9-11)16-13-5-3-2-4-12(13)15-14(16)18/h2-9H,1H3,(H,15,18)
• InChIKey: WMEZOZSFUBAVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-(4-Methoxy-phenyl)-1H-benzoimidazole-2-thiol

Database IDs

• CAS Number: 26495-07-8
• MDL Number: MFCD03476785
• PubChem SID: 164286139
• PubChem CID: 3854730

CALCULATED PROPERTIES

• Acid pKa: 8.110959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4851198
• LogD (pH = 7.4): 3.4227078
• Log P: 3.4977
• Molar Refractivity: 83.9084 cm^3
• Polarizability: 30.561129 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 4.286

Product Information

• Purity: 95%