1-phenyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 230032
• Molecular Formular: C13H10N2S
• Molecular Mass: 226.2969
• Monoisotopic Mass: 226.05646933
• SMILES: c1(n(c2c(n1)cccc2)c1ccccc1)S
• Canonical SMILES: Sc1nc2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C13H10N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h1-9H,(H,14,16)
• InChIKey: JKIGHOGKGARVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-phenyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-Phenyl-1H-benzoimidazole-2-thiol

Database IDs

• CAS Number: 4493-32-7
• MDL Number: MFCD02063044
• PubChem SID: 164285942
• PubChem CID: 720852

CALCULATED PROPERTIES

• Acid pKa: 8.337595
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.738239
• LogD (pH = 7.4): 3.704205
• Log P: 3.7504
• Molar Refractivity: 77.4452 cm^3
• Polarizability: 28.107603 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 4.306

Product Information

• Purity: 95%