7-chloro-1-(2-phenoxyethyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 248891
• Molecular Formular: C15H13ClN2OS
• Molecular Mass: 304.79452
• Monoisotopic Mass: 304.04371173
• SMILES: c1(nc2c(n1CCOc1ccccc1)c(Cl)ccc2)S
• Canonical SMILES: Sc1nc2c(n1CCOc1ccccc1)c(Cl)ccc2
• InChI: InChI=1S/C15H13ClN2OS/c16-12-7-4-8-13-14(12)18(15(20)17-13)9-10-19-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,20)
• InChIKey: NQPSESWRZMISKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-(2-phenoxyethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 7-chloro-1-(2-phenoxyethyl)-1,3-benzodiazole-2-thiol
• Synonyms: 7-chloro-1-(2-phenoxyethyl)-1H-1,3-benzodiazole-2-thiol

Database IDs

• PubChem SID: 164304801
• PubChem CID: 61615374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4892035
• LogD (pH = 7.4): 4.3467646
• Log P: 4.5087314
• Molar Refractivity: 82.7053 cm^3
• Polarizability: 33.469112 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.721386

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.914

Product Information

• Purity: 95%