2-[(5-chloropyridin-2-yl)sulfanyl]ethan-1-ol

• ChemBase ID: 79291
• Molecular Formular: C7H8ClNOS
• Molecular Mass: 189.66252
• Monoisotopic Mass: 189.00151256
• SMILES: n1cc(ccc1SCCO)Cl
• Canonical SMILES: OCCSc1ccc(cn1)Cl
• InChI: InChI=1S/C7H8ClNOS/c8-6-1-2-7(9-5-6)11-4-3-10/h1-2,5,10H,3-4H2
• InChIKey: KLOJLJIHCJJDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloropyridin-2-yl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(5-chloropyridin-2-yl)sulfanyl]ethanol
• Synonyms: 2-[(5-chloro-2-pyridyl)thio]ethan-1-ol

Database IDs

• CAS Number: 175135-89-4
• MDL Number: MFCD00067851
• PubChem SID: 162044054
• PubChem CID: 2774937

CALCULATED PROPERTIES

• Acid pKa: 15.437765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6324625
• LogD (pH = 7.4): 1.6325047
• Log P: 1.6325053
• Molar Refractivity: 48.2738 cm^3
• Polarizability: 18.69785 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%