2-{[2-(pyridin-4-yl)ethyl]sulfanyl}ethan-1-ol

• ChemBase ID: 36186
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: n1ccc(CCSCCO)cc1
• Canonical SMILES: OCCSCCc1ccncc1
• InChI: InChI=1S/C9H13NOS/c11-6-8-12-7-3-9-1-4-10-5-2-9/h1-2,4-5,11H,3,6-8H2
• InChIKey: RVSLGHONXIRODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-4-yl)ethyl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(pyridin-4-yl)ethyl]sulfanyl}ethanol
• Synonyms: 2-[(2-Pyridin-4-ylethyl)thio]ethanol

Database IDs

• CAS Number: 78092-91-8
• MDL Number: MFCD00456425
• PubChem SID: 160999493
• PubChem CID: 2058406

CALCULATED PROPERTIES

• Log P: 0.965476
• Molar Refractivity: 52.6471 cm^3
• Polarizability: 20.395815 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.54702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6550967
• LogD (pH = 7.4): 0.9590486

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false