4-ethyl-2-sulfanyl-5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile

• ChemBase ID: 252828
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(c(nc2c(c1CC)CCC2)S)C#N
• Canonical SMILES: CCc1c(C#N)c(S)nc2c1CCC2
• InChI: InChI=1S/C11H12N2S/c1-2-7-8-4-3-5-10(8)13-11(14)9(7)6-12/h2-5H2,1H3,(H,13,14)
• InChIKey: QKYPEAYWLXDFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00812832
• PubChem SID: 164308738
• PubChem CID: 794510

CALCULATED PROPERTIES

• Acid pKa: 7.462196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.134391
• LogD (pH = 7.4): 2.8817613
• Log P: 3.1389258
• Molar Refractivity: 60.0456 cm^3
• Polarizability: 22.567358 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%