1-(3-methylphenyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 230228
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(n(c2cc(ccc2)C)c2c(n1)cccc2)S
• Canonical SMILES: Cc1cccc(c1)n1c(S)nc2c1cccc2
• InChI: InChI=1S/C14H12N2S/c1-10-5-4-6-11(9-10)16-13-8-3-2-7-12(13)15-14(16)17/h2-9H,1H3,(H,15,17)
• InChIKey: SLUZJTFXAQWSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylphenyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(3-methylphenyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-m-Tolyl-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD03478371
• PubChem SID: 164286138
• PubChem CID: 3819803

CALCULATED PROPERTIES

• Acid pKa: 8.393601
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.205515
• LogD (pH = 7.4): 4.1767087
• Log P: 4.2176
• Molar Refractivity: 82.4864 cm^3
• Polarizability: 29.871063 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.805

Product Information

• Purity: 95%