2-(phenylsulfanyl)pyridine-3-carbonitrile

• ChemBase ID: 34218
• Molecular Formular: C12H8N2S
• Molecular Mass: 212.27032
• Monoisotopic Mass: 212.04081927
• SMILES: c1cnc(c(c1)C#N)Sc1ccccc1
• Canonical SMILES: N#Cc1cccnc1Sc1ccccc1
• InChI: InChI=1S/C12H8N2S/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h1-8H
• InChIKey: AKYKVQMXDAVSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(phenylsulfanyl)pyridine-3-carbonitrile
• Synonyms: 2-(Phenylsulfanyl)nicotinonitrile; 2-(phenylthio)nicotinonitrile

Database IDs

• CAS Number: 35620-68-9
• MDL Number: MFCD00052659
• PubChem SID: 160997525
• PubChem CID: 2774558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3948762
• LogD (pH = 7.4): 3.3948765
• Log P: 3.3948765
• Molar Refractivity: 62.6203 cm^3
• Polarizability: 23.919544 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%