ethyl 3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-2-sulfanylpropanoate

• ChemBase ID: 178539
• Molecular Formular: C20H25NO3S
• Molecular Mass: 359.4824
• Monoisotopic Mass: 359.15551467
• SMILES: n1cc(ccc1CCOc1ccc(cc1)CC(S)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)OCCc1ccc(cn1)CC)S
• InChI: InChI=1S/C20H25NO3S/c1-3-15-5-8-17(21-14-15)11-12-24-18-9-6-16(7-10-18)13-19(25)20(22)23-4-2/h5-10,14,19,25H,3-4,11-13H2,1-2H3
• InChIKey: ATYWGCSTAHNAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-2-sulfanylpropanoate
• IUPAC Traditional name: ethyl 3-{4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}-2-sulfanylpropanoate
• Synonyms: α-Thio-4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzenepropanoic Acid Ethyl Ester

Database IDs

• PubChem SID: 164234449
• PubChem CID: 71752523

CALCULATED PROPERTIES

• Acid pKa: 9.15859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.999479
• LogD (pH = 7.4): 4.3424025
• Log P: 4.3566165
• Molar Refractivity: 101.8418 cm^3
• Polarizability: 39.941235 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil