2-(1H-1,3-benzodiazol-2-yl)ethane-1-thiol

• ChemBase ID: 118642
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: n1c([nH]c2c1cccc2)CCS
• Canonical SMILES: SCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N2S/c12-6-5-9-10-7-3-1-2-4-8(7)11-9/h1-4,12H,5-6H2,(H,10,11)
• InChIKey: RYZIBEDYAPAIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)ethane-1-thiol
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)ethanethiol
• Synonyms: 2-(1H-benzimidazol-2-yl)ethanethiol

Database IDs

• CAS Number: 2242-96-8
• MDL Number: MFCD06009723
• PubChem SID: 162102957
• PubChem CID: 247551

CALCULATED PROPERTIES

• Acid pKa: 10.133394
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4184809
• LogD (pH = 7.4): 2.0326796
• Log P: 2.0537028
• Molar Refractivity: 51.8394 cm^3
• Polarizability: 21.34378 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.033

Product Information

• Purity: 95+%