ethyl 2-cyano-3-(phenylamino)-3-sulfanylprop-2-enoate

• ChemBase ID: 84693
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: N(c1ccccc1)/C(=C(/C(=O)OCC)\C#N)/S
• Canonical SMILES: CCOC(=O)/C(=C(/Nc1ccccc1)\S)/C#N
• InChI: InChI=1S/C12H12N2O2S/c1-2-16-12(15)10(8-13)11(17)14-9-6-4-3-5-7-9/h3-7,14,17H,2H2,1H3
• InChIKey: AOZYOXJUXRMICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-(phenylamino)-3-sulfanylprop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-(phenylamino)-3-sulfanylprop-2-enoate
• Synonyms: ethyl 3-anilino-2-cyano-3-mercaptoacrylate

Database IDs

• MDL Number: MFCD00831757
• PubChem SID: 162071809
• PubChem CID: 2053149

CALCULATED PROPERTIES

• Acid pKa: 6.493045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6772192
• LogD (pH = 7.4): 1.9574744
• Log P: 2.7163267
• Molar Refractivity: 79.2364 cm^3
• Polarizability: 25.963968 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true