1-[(2-chlorophenyl)methyl]-5-methyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 245308
• Molecular Formular: C15H13ClN2S
• Molecular Mass: 288.79512
• Monoisotopic Mass: 288.04879711
• SMILES: n1(c(nc2c1ccc(c2)C)S)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1ccc2c(c1)nc(n2Cc1ccccc1Cl)S
• InChI: InChI=1S/C15H13ClN2S/c1-10-6-7-14-13(8-10)17-15(19)18(14)9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3,(H,17,19)
• InChIKey: YSNJGEUHIOBTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-5-methyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-5-methyl-1,3-benzodiazole-2-thiol
• Synonyms: 1-[(2-chlorophenyl)methyl]-5-methyl-1H-1,3-benzodiazole-2-thiol

Database IDs

• MDL Number: MFCD12696023
• PubChem SID: 164301218
• PubChem CID: 43659872

CALCULATED PROPERTIES

• Acid pKa: 7.854068
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.0447416
• LogD (pH = 7.4): 4.9766183
• Log P: 5.1025763
• Molar Refractivity: 81.8069 cm^3
• Polarizability: 32.70854 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 5.143

Product Information

• Purity: 95%