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

• ChemBase ID: 81408
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: N#C/C(=C(\NCc1ccccc1)/S)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C(/NCc1ccccc1)\S)/C#N
• InChI: InChI=1S/C13H14N2O2S/c1-2-17-13(16)11(8-14)12(18)15-9-10-6-4-3-5-7-10/h3-7,15,18H,2,9H2,1H3
• InChIKey: UDJXSEHZEDIJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935205
• PubChem SID: 162068527
• PubChem CID: 2777289

CALCULATED PROPERTIES

• Acid pKa: 6.7210174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7784188
• LogD (pH = 7.4): 2.1685944
• Log P: 2.8018973
• Molar Refractivity: 82.2906 cm^3
• Polarizability: 27.797735 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true