2-(pyridin-2-ylsulfanyl)ethan-1-ol

• ChemBase ID: 79284
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: n1ccccc1SCCO
• Canonical SMILES: OCCSc1ccccn1
• InChI: InChI=1S/C7H9NOS/c9-5-6-10-7-3-1-2-4-8-7/h1-4,9H,5-6H2
• InChIKey: VKXCZEICJYQFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-(pyridin-2-ylsulfanyl)ethanol
• Synonyms: 2-(2-pyridylthio)ethan-1-ol

Database IDs

• CAS Number: 77555-27-2
• MDL Number: MFCD00067848
• PubChem SID: 162044047
• PubChem CID: 2774933

CALCULATED PROPERTIES

• Acid pKa: 15.437507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0249891
• LogD (pH = 7.4): 1.0284168
• Log P: 1.0284606
• Molar Refractivity: 43.469 cm^3
• Polarizability: 16.789646 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true