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

• ChemBase ID: 230267
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: c1(n(c2c(n1)cccc2)CCc1ccccc1)S
• Canonical SMILES: Sc1nc2c(n1CCc1ccccc1)cccc2
• InChI: InChI=1S/C15H14N2S/c18-15-16-13-8-4-5-9-14(13)17(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,18)
• InChIKey: UDCRTYXGUIEZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-(2-phenylethyl)-1,3-benzodiazole-2-thiol
• Synonyms: 1-Phenethyl-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD01926164
• PubChem SID: 164286177
• PubChem CID: 701529

CALCULATED PROPERTIES

• Acid pKa: 8.359537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2496996
• LogD (pH = 7.4): 4.2300158
• Log P: 4.273772
• Molar Refractivity: 76.7159 cm^3
• Polarizability: 30.911777 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 4.51

Product Information

• Purity: 95%