2-[(4-chlorophenyl)sulfanyl]pyridine-3-carbonitrile

• ChemBase ID: 41215
• Molecular Formular: C12H7ClN2S
• Molecular Mass: 246.71538
• Monoisotopic Mass: 246.00184691
• SMILES: c1(c(cccn1)C#N)Sc1ccc(Cl)cc1
• Canonical SMILES: N#Cc1cccnc1Sc1ccc(cc1)Cl
• InChI: InChI=1S/C12H7ClN2S/c13-10-3-5-11(6-4-10)16-12-9(8-14)2-1-7-15-12/h1-7H
• InChIKey: LQAGWDVUYVFWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]pyridine-3-carbonitrile
• Synonyms: 2-[(4-Chlorophenyl)sulfanyl]nicotinonitrile

Database IDs

• MDL Number: MFCD04113614
• PubChem SID: 162045978
• PubChem CID: 2763849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.998921
• LogD (pH = 7.4): 3.9989212
• Log P: 3.9989212
• Molar Refractivity: 67.4251 cm^3
• Polarizability: 25.767185 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 116 °C; 112-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%