2-cyano-3-{[(4-methoxyphenyl)methyl]sulfanyl}-3-sulfanylprop-2-enamide

• ChemBase ID: 80848
• Molecular Formular: C12H12N2O2S2
• Molecular Mass: 280.36588
• Monoisotopic Mass: 280.03401963
• SMILES: N#C/C(=C(/SCc1ccc(cc1)OC)\S)/C(=O)N
• Canonical SMILES: COc1ccc(cc1)CS/C(=C(\C(=O)N)/C#N)/S
• InChI: InChI=1S/C12H12N2O2S2/c1-16-9-4-2-8(3-5-9)7-18-12(17)10(6-13)11(14)15/h2-5,17H,7H2,1H3,(H2,14,15)
• InChIKey: JPPNIOLOOUNPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-{[(4-methoxyphenyl)methyl]sulfanyl}-3-sulfanylprop-2-enamide
• IUPAC Traditional name: 2-cyano-3-{[(4-methoxyphenyl)methyl]sulfanyl}-3-sulfanylprop-2-enamide
• Synonyms: 2-cyano-3-mercapto-3-[(4-methoxybenzyl)thio]acrylamide

Database IDs

• MDL Number: MFCD00118359
• PubChem SID: 162067967
• PubChem CID: 71299443

CALCULATED PROPERTIES

• Acid pKa: 6.1153216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0158749
• LogD (pH = 7.4): 1.1758918
• Log P: 2.1025941
• Molar Refractivity: 85.4534 cm^3
• Polarizability: 29.03391 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true