(4E)-2-[(2Z)-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enamide

• ChemBase ID: 225032
• Molecular Formular: C14H13NO2S2
• Molecular Mass: 291.38852
• Monoisotopic Mass: 291.03877066
• SMILES: C(=C1SCCS1)(C(=O)N)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(C(=C1SCCS1)C(=O)N)/C=C/c1ccccc1
• InChI: InChI=1S/C14H13NO2S2/c15-13(17)12(14-18-8-9-19-14)11(16)7-6-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,15,17)/b7-6+
• InChIKey: NAGQWZHJDYNJPE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-[(2Z)-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enamide
• IUPAC Traditional name: (4E)-2-[(2Z)-1,3-dithiolan-2-ylidene]-3-oxo-5-phenylpent-4-enamide

Database IDs

• PubChem SID: 164280942
• PubChem CID: 2459243

CALCULATED PROPERTIES

• Acid pKa: 15.625144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8001244
• LogD (pH = 7.4): 2.8001256
• Log P: 2.8001256
• Molar Refractivity: 92.4048 cm^3
• Polarizability: 31.367455 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds