2-chloro-5-isothiocyanatopyridine

• ChemBase ID: 268663
• Molecular Formular: C6H3ClN2S
• Molecular Mass: 170.61942
• Monoisotopic Mass: 169.97054679
• SMILES: C(=Nc1cnc(Cl)cc1)=S
• Canonical SMILES: S=C=Nc1ccc(nc1)Cl
• InChI: InChI=1S/C6H3ClN2S/c7-6-2-1-5(3-8-6)9-4-10/h1-3H
• InChIKey: APGZUQNKMJHXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-isothiocyanatopyridine
• IUPAC Traditional name: 2-chloro-5-isothiocyanatopyridine
• Synonyms: 2-chloro-5-isothiocyanatopyridine

Database IDs

• MDL Number: MFCD16622177
• PubChem SID: 164324573
• PubChem CID: 18770580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6016197
• LogD (pH = 7.4): 2.6016204
• Log P: 2.6016204
• Molar Refractivity: 46.8301 cm^3
• Polarizability: 17.058651 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.119

Product Information

• Purity: 95%