2-(2-isothiocyanatoethyl)pyridine

• ChemBase ID: 268079
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: C(=S)=NCCc1ncccc1
• Canonical SMILES: S=C=NCCc1ccccn1
• InChI: InChI=1S/C8H8N2S/c11-7-9-6-4-8-3-1-2-5-10-8/h1-3,5H,4,6H2
• InChIKey: IVLUFOQCPWIXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-isothiocyanatoethyl)pyridine
• IUPAC Traditional name: 2-(2-isothiocyanatoethyl)pyridine
• Synonyms: 2-(2-isothiocyanatoethyl)pyridine

Database IDs

• MDL Number: MFCD11131117
• PubChem SID: 164323989
• PubChem CID: 12722496

CALCULATED PROPERTIES

• Acid pKa: 19.370817
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6880229
• LogD (pH = 7.4): 1.8915364
• Log P: 1.8949354
• Molar Refractivity: 47.962 cm^3
• Polarizability: 18.764091 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%