5-chloro-1-(2-methoxyethyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 242613
• Molecular Formular: C10H11ClN2OS
• Molecular Mass: 242.72514
• Monoisotopic Mass: 242.02806166
• SMILES: c1(nc2c(n1CCOC)ccc(c2)Cl)S
• Canonical SMILES: COCCn1c(S)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H11ClN2OS/c1-14-5-4-13-9-3-2-7(11)6-8(9)12-10(13)15/h2-3,6H,4-5H2,1H3,(H,12,15)
• InChIKey: CDZARKBHQKMWFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06371771
• PubChem SID: 164298523
• PubChem CID: 4961659

CALCULATED PROPERTIES

• Acid pKa: 7.6502557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8007941
• LogD (pH = 7.4): 2.6328604
• Log P: 2.8177063
• Molar Refractivity: 63.1966 cm^3
• Polarizability: 25.707714 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%