1H-1,3-benzodiazol-2-ylmethanethiol hydrochloride

• ChemBase ID: 144178
• Molecular Formular: C8H9ClN2S
• Molecular Mass: 200.68846
• Monoisotopic Mass: 200.01749698
• SMILES: c1ccc2c(c1)[nH]c(n2)CS.Cl
• Canonical SMILES: SCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C8H8N2S.ClH/c11-5-8-9-6-3-1-2-4-7(6)10-8;/h1-4,11H,5H2,(H,9,10);1H
• InChIKey: NWPIECKMWKEZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-ylmethanethiol hydrochloride
• IUPAC Traditional name: 2-mercaptomethylbenzimidazole hydrochloride
• Synonyms: 1H-Benzimidazol-2-ylmethanethiol hydrochloride

Database IDs

• MDL Number: MFCD09240592
• PubChem SID: 162238395
• PubChem CID: 16835884

CALCULATED PROPERTIES

• Acid pKa: 9.61921
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4522083
• LogD (pH = 7.4): 1.6042813
• Log P: 1.6091342
• Molar Refractivity: 47.2384 cm^3
• Polarizability: 19.581528 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H9ClN2S

DETAILS

Sigma Aldrich - CBR00787

Other Notes
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Legal Information
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