2-isothiocyanato-4-methylpyridine

• ChemBase ID: 229084
• Molecular Formular: C7H6N2S
• Molecular Mass: 150.20094
• Monoisotopic Mass: 150.0251692
• SMILES: C(=Nc1nccc(c1)C)=S
• Canonical SMILES: Cc1cc(N=C=S)ncc1
• InChI: InChI=1S/C7H6N2S/c1-6-2-3-8-7(4-6)9-5-10/h2-4H,1H3
• InChIKey: RHIXRRXYFRTOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-4-methylpyridine
• IUPAC Traditional name: 2-isothiocyanato-4-methylpyridine
• Synonyms: 2-isothiocyanato-4-methylpyridine

Database IDs

• CAS Number: 22400-44-8
• MDL Number: MFCD05263167
• PubChem SID: 164284994
• PubChem CID: 2113327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.885253
• LogD (pH = 7.4): 2.8852773
• Log P: 2.8852775
• Molar Refractivity: 46.3187 cm^3
• Polarizability: 16.902729 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.027

Product Information

• Purity: 95%