1-benzyl-5-chloro-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 230776
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: c1(n(c2c(n1)cc(cc2)Cl)Cc1ccccc1)S
• Canonical SMILES: Clc1ccc2c(c1)nc(n2Cc1ccccc1)S
• InChI: InChI=1S/C14H11ClN2S/c15-11-6-7-13-12(8-11)16-14(18)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,18)
• InChIKey: OUPMSORROMFUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-chloro-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-benzyl-5-chloro-1,3-benzodiazole-2-thiol
• Synonyms: 1-Benzyl-5-chloro-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD01136171
• PubChem SID: 164286686
• PubChem CID: 791414

CALCULATED PROPERTIES

• Acid pKa: 7.7906933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.573656
• LogD (pH = 7.4): 4.4473233
• Log P: 4.589155
• Molar Refractivity: 76.7657 cm^3
• Polarizability: 30.94715 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 4.915

Product Information

• Purity: 95%