3-(2-isothiocyanatoethyl)pyridine

• ChemBase ID: 269227
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: C(=S)=NCCc1cnccc1
• Canonical SMILES: S=C=NCCc1cccnc1
• InChI: InChI=1S/C8H8N2S/c11-7-10-5-3-8-2-1-4-9-6-8/h1-2,4,6H,3,5H2
• InChIKey: UNNRVGYIWGQTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-isothiocyanatoethyl)pyridine
• IUPAC Traditional name: 3-(2-isothiocyanatoethyl)pyridine
• Synonyms: 3-(2-isothiocyanatoethyl)pyridine

Database IDs

• MDL Number: MFCD12766370
• PubChem SID: 164325137
• PubChem CID: 50987664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6210632
• LogD (pH = 7.4): 1.8606249
• Log P: 1.865112
• Molar Refractivity: 48.5398 cm^3
• Polarizability: 18.763435 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%