2-{[2-(pyridin-2-yl)ethyl]sulfanyl}ethan-1-ol

• ChemBase ID: 312265
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: n1c(CCSCCO)cccc1
• Canonical SMILES: OCCSCCc1ccccn1
• InChI: InChI=1S/C9H13NOS/c11-6-8-12-7-4-9-3-1-2-5-10-9/h1-3,5,11H,4,6-8H2
• InChIKey: VMAUVSVPIBKMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-2-yl)ethyl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(pyridin-2-yl)ethyl]sulfanyl}ethanol
• Synonyms: 2-{[2-(2-pyridinyl)ethyl]thio}ethanol

Database IDs

• CAS Number: 22701-43-5
• MDL Number: MFCD08691876

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7231136
• LogD (pH = 7.4): 0.990407
• Log P: 0.9952994
• Molar Refractivity: 52.0693 cm^3
• Polarizability: 20.397757 Å^3
• Polar Surface Area: 33.12 Å^2