2-sulfanylidene-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 285459
• Molecular Formular: C9H9NO2S
• Molecular Mass: 195.23826
• Monoisotopic Mass: 195.03539953
• SMILES: c1(c(=S)[nH]c2c(c1)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCc2[nH]c1=S
• InChI: InChI=1S/C9H9NO2S/c11-9(12)6-4-5-2-1-3-7(5)10-8(6)13/h4H,1-3H2,(H,10,13)(H,11,12)
• InChIKey: RBYZADAZQXWAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylidene-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-sulfanylidene-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-sulfanylidene-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16853061
• PubChem SID: 180670990
• PubChem CID: 62702323

CALCULATED PROPERTIES

• Acid pKa: 4.5095096
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.033301152
• LogD (pH = 7.4): -1.8033787
• Log P: 0.99820507
• Molar Refractivity: 54.9334 cm^3
• Polarizability: 20.455908 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.624

Product Information

• Purity: 95%