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

• ChemBase ID: 61379
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccccc1)S
• Canonical SMILES: Sc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C14H12N2S/c17-14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
• InChIKey: NPCKYDJGUXAGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00445901
• PubChem SID: 162027120
• PubChem CID: 764299

CALCULATED PROPERTIES

• Acid pKa: 8.295493
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.96265
• LogD (pH = 7.4): 3.934887
• Log P: 3.9851103
• Molar Refractivity: 71.9609 cm^3
• Polarizability: 29.14623 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.322

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%