6-(phenylsulfanyl)pyridine-3-carbonitrile

• ChemBase ID: 74242
• Molecular Formular: C12H8N2S
• Molecular Mass: 212.27032
• Monoisotopic Mass: 212.04081927
• SMILES: n1c(ccc(c1)C#N)Sc1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1)Sc1ccccc1
• InChI: InChI=1S/C12H8N2S/c13-8-10-6-7-12(14-9-10)15-11-4-2-1-3-5-11/h1-7,9H
• InChIKey: JSDVHTWWMQBBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(phenylsulfanyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(phenylsulfanyl)pyridine-3-carbonitrile
• Synonyms: 2-(Phenylthio)pyridine-5-carbonitrile

Database IDs

• MDL Number: MFCD00832837
• PubChem SID: 162039161
• PubChem CID: 2737173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3948765
• LogD (pH = 7.4): 3.3948765
• Log P: 3.3948765
• Molar Refractivity: 62.6203 cm^3
• Polarizability: 23.914932 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Irritant