1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 61378
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccc(Cl)cc1)S
• Canonical SMILES: Clc1ccc(cc1)Cn1c(S)nc2c1cccc2
• InChI: InChI=1S/C14H11ClN2S/c15-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)16-14(17)18/h1-8H,9H2,(H,16,18)
• InChIKey: YCOVCAYEBVTXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-1,3-benzodiazole-2-thiol
• Synonyms: 1-(4-Chlorobenzyl)-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD03670986
• PubChem SID: 162027119
• PubChem CID: 5083741

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.56517
• LogD (pH = 7.4): 4.443927
• Log P: 4.589155
• Molar Refractivity: 76.7657 cm^3
• Polarizability: 30.938894 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.778871
• H Acceptors: 1

PROPERTIES

Physical Property

• Partition Coefficient: 4.914

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%