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

• ChemBase ID: 231129
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c1(n(c2c(n1)cccc2)c1ccc(cc1)OCC)S
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nc2c1cccc2
• InChI: InChI=1S/C15H14N2OS/c1-2-18-12-9-7-11(8-10-12)17-14-6-4-3-5-13(14)16-15(17)19/h3-10H,2H2,1H3,(H,16,19)
• InChIKey: SKBYXQAHBDYBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03950790
• PubChem SID: 164287039
• PubChem CID: 3831950

CALCULATED PROPERTIES

• Acid pKa: 8.154052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8277173
• LogD (pH = 7.4): 3.771719
• Log P: 3.8402
• Molar Refractivity: 88.657 cm^3
• Polarizability: 32.40797 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 4.815

Product Information

• Purity: 95%