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

• ChemBase ID: 122581
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: n1c([nH]c2c1cccc2)CS
• Canonical SMILES: SCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H8N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)
• InChIKey: XGIDEUICZZXBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-2-ylmethanethiol
• IUPAC Traditional name: 2-mercaptomethylbenzimidazole
• Synonyms: 1H-benzimidazol-2-ylmethanethiol; (1H-benzo[d]imidazol-2-yl)methanethiol

Database IDs

• CAS Number: 4344-85-8
• MDL Number: MFCD00099036
• PubChem SID: 162216934
• PubChem CID: 95983

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