2-(pyridin-4-yl)ethane-1-thiol

• ChemBase ID: 92344
• Molecular Formular: C7H9NS
• Molecular Mass: 139.21806
• Monoisotopic Mass: 139.04557029
• SMILES: n1ccc(cc1)CCS
• Canonical SMILES: SCCc1ccncc1
• InChI: InChI=1S/C7H9NS/c9-6-3-7-1-4-8-5-2-7/h1-2,4-5,9H,3,6H2
• InChIKey: VBAOEVKQBLGWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)ethane-1-thiol
• IUPAC Traditional name: 2-(pyridin-4-yl)ethanethiol
• Synonyms: 4-PEM; 4-(2-Mercaptoethyl)pyridine; 2-(Pyridin-4-yl)ethanethiol; 4-Pyridineethanethiol; 4-Pyridylethylmercaptan; 2-(Pyridin-4-yl)ethane-1-thiol; 4-(2-Thioethyl)pyridine

Database IDs

• CAS Number: 2127-05-1
• MDL Number: MFCD00973403
• PubChem SID: 162079042
• PubChem CID: 150969

CALCULATED PROPERTIES

• Acid pKa: 10.161304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2165759
• LogD (pH = 7.4): 1.5210869
• Log P: 1.5282543
• Molar Refractivity: 41.5006 cm^3
• Polarizability: 16.096521 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Light Yellow Liquid

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere
• Storage Warning: Irritant/Keep Cold

REFERENCES

• Bartone, N., et al.: J. Protein Chem., 10, 603 (1991)