4-(pyridin-3-yl)-2-sulfanyl-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile

• ChemBase ID: 118829
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: c1(c(nc2c(c1c1cnccc1)CCC2)S)C#N
• Canonical SMILES: N#Cc1c(S)nc2c(c1c1cccnc1)CCC2
• InChI: InChI=1S/C14H11N3S/c15-7-11-13(9-3-2-6-16-8-9)10-4-1-5-12(10)17-14(11)18/h2-3,6,8H,1,4-5H2,(H,17,18)
• InChIKey: QMAXOFWOANFXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-2-sulfanyl-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• IUPAC Traditional name: 4-(pyridin-3-yl)-2-sulfanyl-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• Synonyms: 2-mercapto-4-pyridin-3-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD00833088
• PubChem SID: 162098741
• PubChem CID: 1240390

CALCULATED PROPERTIES

• Acid pKa: 7.4459467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5624092
• LogD (pH = 7.4): 2.3453872
• Log P: 2.6104887
• Molar Refractivity: 73.3827 cm^3
• Polarizability: 29.042864 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.518

Product Information

• Purity: 95+%