5-chloro-1-propyl-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 239744
• Molecular Formular: C10H11ClN2S
• Molecular Mass: 226.72574
• Monoisotopic Mass: 226.03314704
• SMILES: c1(nc2c(n1CCC)ccc(c2)Cl)S
• Canonical SMILES: CCCn1c(S)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H11ClN2S/c1-2-5-13-9-4-3-7(11)6-8(9)12-10(13)14/h3-4,6H,2,5H2,1H3,(H,12,14)
• InChIKey: URCLVBKQZRCBBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-propyl-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-chloro-1-propyl-1,3-benzodiazole-2-thiol
• Synonyms: 5-chloro-1-propyl-1H-benzimidazole-2-thiol

Database IDs

• MDL Number: MFCD06357908
• PubChem SID: 164295654
• PubChem CID: 4868379

CALCULATED PROPERTIES

• Acid pKa: 7.725157
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7270305
• LogD (pH = 7.4): 3.5832324
• Log P: 3.7440124
• Molar Refractivity: 61.4257 cm^3
• Polarizability: 25.0183 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.205

Product Information

• Purity: 95%