6-formyl-2-(methylsulfanyl)pyridine-3-carbonitrile

• ChemBase ID: 86590
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: n1c(c(ccc1C=O)C#N)SC
• Canonical SMILES: CSc1nc(C=O)ccc1C#N
• InChI: InChI=1S/C8H6N2OS/c1-12-8-6(4-9)2-3-7(5-11)10-8/h2-3,5H,1H3
• InChIKey: UBGVOMZGBKLUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-formyl-2-(methylsulfanyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-formyl-2-(methylsulfanyl)pyridine-3-carbonitrile
• Synonyms: 3-Cyano-2-(methylthio)pyridine-6-carboxaldehyde; 6-Formyl-2-(methylsulphanyl)nicotinonitrile; 6-Formyl-2-(methylthio)nicotinonitrile; 6-formyl-2-(methylsulfanyl)nicotinonitrile

Database IDs

• CAS Number: 175277-27-7
• MDL Number: MFCD00173824
• PubChem SID: 162073706
• PubChem CID: 2799504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2213898
• LogD (pH = 7.4): 2.2213898
• Log P: 2.2213898
• Molar Refractivity: 48.8939 cm^3
• Polarizability: 18.078474 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%