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

• ChemBase ID: 177190
• Molecular Formular: C7H10ClNS
• Molecular Mass: 175.679
• Monoisotopic Mass: 175.02224801
• SMILES: c1nccc(c1)CCS.Cl
• Canonical SMILES: SCCc1ccncc1.Cl
• InChI: InChI=1S/C7H9NS.ClH/c9-6-3-7-1-4-8-5-2-7;/h1-2,4-5,9H,3,6H2;1H
• InChIKey: AXSMNPPSEOLAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)ethane-1-thiol hydrochloride
• IUPAC Traditional name: 2-(pyridin-4-yl)ethanethiol hydrochloride
• Synonyms: 4-(2-Mercaptoethyl)pyridine Hydrochloride; 4-Pyridineethanethiol Hydrochloride; 4-PEM HCl; 4-Pyridylethylmercaptan, Hydrochloride

Database IDs

• CAS Number: 6298-11-9
• PubChem SID: 164233100
• PubChem CID: 11446637

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: Water
• Apperance: White-Yellow Crystalline Solid
• Melting Point: 138-139°C

Safety Information

• Storage Condition: -20°C Freezer