3-(isothiocyanatomethyl)pyridine

• ChemBase ID: 229085
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: C(=S)=NCc1cnccc1
• Canonical SMILES: S=C=NCc1cccnc1
• InChI: InChI=1S/C7H6N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4H,5H2
• InChIKey: BDSYDRBQHFQOQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isothiocyanatomethyl)pyridine
• IUPAC Traditional name: 3-(isothiocyanatomethyl)pyridine
• Synonyms: 3-(isothiocyanatomethyl)pyridine

Database IDs

• CAS Number: 36810-90-9
• MDL Number: MFCD00175166
• PubChem SID: 164284995
• PubChem CID: 2760420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5124202
• LogD (pH = 7.4): 1.5755671
• Log P: 1.5764507
• Molar Refractivity: 43.7848 cm^3
• Polarizability: 16.99324 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%