3-[6-(ethylsulfanyl)pyridin-3-yl]prop-2-enoic acid

• ChemBase ID: 86146
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: n1c(ccc(c1)/C=C/C(=O)O)SCC
• Canonical SMILES: CCSc1ccc(cn1)/C=C/C(=O)O
• InChI: InChI=1S/C10H11NO2S/c1-2-14-9-5-3-8(7-11-9)4-6-10(12)13/h3-7H,2H2,1H3,(H,12,13)
• InChIKey: JTZCIXOZPLXPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(ethylsulfanyl)pyridin-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[6-(ethylsulfanyl)pyridin-3-yl]prop-2-enoic acid
• Synonyms: 3-[6-(ethylthio)-3-pyridyl]acrylic acid

Database IDs

• MDL Number: MFCD00205458
• PubChem SID: 162073262
• PubChem CID: 5712507

CALCULATED PROPERTIES

• Acid pKa: 4.055221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6896896
• LogD (pH = 7.4): -0.8662529
• Log P: 1.904423
• Molar Refractivity: 58.7732 cm^3
• Polarizability: 22.040066 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true