2-[(2-aminophenyl)sulfanyl]pyridine-3-carbonitrile

• ChemBase ID: 33927
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: c1(Sc2c(N)cccc2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1Sc1ccccc1N
• InChI: InChI=1S/C12H9N3S/c13-8-9-4-3-7-15-12(9)16-11-6-2-1-5-10(11)14/h1-7H,14H2
• InChIKey: BRZVDYGBEMANID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminophenyl)sulfanyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(2-aminophenyl)sulfanyl]pyridine-3-carbonitrile
• Synonyms: 2-[(2-Aminophenyl)thio]nicotinonitrile

Database IDs

• MDL Number: MFCD08547577
• PubChem SID: 160997234
• PubChem CID: 16459903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5652666
• LogD (pH = 7.4): 2.565942
• Log P: 2.5659506
• Molar Refractivity: 67.3207 cm^3
• Polarizability: 25.050735 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false