2-(pyridin-2-yl)ethane-1-thiol

• ChemBase ID: 177189
• Molecular Formular: C7H9NS
• Molecular Mass: 139.21806
• Monoisotopic Mass: 139.04557029
• SMILES: c1cnc(cc1)CCS
• Canonical SMILES: SCCc1ccccn1
• InChI: InChI=1S/C7H9NS/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2
• InChIKey: NJUDGWVAKJCALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)ethane-1-thiol
• IUPAC Traditional name: 2-(pyridin-2-yl)ethanethiol
• Synonyms: 2-PEM; 2-Pyridineethanethiol; 2-(2-Pyridyl)ethylmercaptan; 2-(2-Thioethyl)pyridine; 2-Pyridin-2-ylethanethiol; 2-Pyridylethylmercaptan

Database IDs

• CAS Number: 2044-28-2
• PubChem SID: 164233099
• PubChem CID: 150963

CALCULATED PROPERTIES

• Acid pKa: 10.147311
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2844454
• LogD (pH = 7.4): 1.5524281
• Log P: 1.5580777
• Molar Refractivity: 40.9228 cm^3
• Polarizability: 16.098507 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Liquid
• Boiling Point: 48°C /0.18 mm

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P994000

Useful for determination of dehydroalanine content of proteins after processing.

REFERENCES

• Bartone, N.A., et al.: J. of Protein Chemistry, 10, 6, 603 (1991)
• Kung, P., et al.: Bioorg. Med. Chem. Lett., 15, 2829 (1991)