ethyl 2-cyano-3-[(2,6-dimethylphenyl)amino]-3-sulfanylprop-2-enoate

• ChemBase ID: 81409
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: N(c1c(cccc1C)C)/C(=C(/C(=O)OCC)\C#N)/S
• Canonical SMILES: CCOC(=O)/C(=C(/Nc1c(C)cccc1C)\S)/C#N
• InChI: InChI=1S/C14H16N2O2S/c1-4-18-14(17)11(8-15)13(19)16-12-9(2)6-5-7-10(12)3/h5-7,16,19H,4H2,1-3H3
• InChIKey: HIAILPSESUQYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-[(2,6-dimethylphenyl)amino]-3-sulfanylprop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-[(2,6-dimethylphenyl)amino]-3-sulfanylprop-2-enoate
• Synonyms: ethyl 2-cyano-3-(2,6-dimethylanilino)-3-mercaptoacrylate

Database IDs

• MDL Number: MFCD00829917
• PubChem SID: 162068528
• PubChem CID: 2777291

CALCULATED PROPERTIES

• Acid pKa: 6.5817127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7105362
• LogD (pH = 7.4): 3.0316992
• Log P: 3.7431693
• Molar Refractivity: 89.3188 cm^3
• Polarizability: 29.489145 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true