2-[(2-hydroxyethyl)sulfanyl]pyridine-3-carbonitrile

• ChemBase ID: 91110
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: n1c(c(ccc1)C#N)SCCO
• Canonical SMILES: OCCSc1ncccc1C#N
• InChI: InChI=1S/C8H8N2OS/c9-6-7-2-1-3-10-8(7)12-5-4-11/h1-3,11H,4-5H2
• InChIKey: ZXRLAWLANDGWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)sulfanyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(2-hydroxyethyl)sulfanyl]pyridine-3-carbonitrile
• Synonyms: 2-(2-Hydroxyethylthio)nicotinonitrile

Database IDs

• MDL Number: MFCD08445654
• PubChem SID: 162077814
• PubChem CID: 13213866

CALCULATED PROPERTIES

• Acid pKa: 15.422982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8845554
• LogD (pH = 7.4): 0.8845568
• Log P: 0.88455683
• Molar Refractivity: 49.1906 cm^3
• Polarizability: 18.63565 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true