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

• ChemBase ID: 225014
• Molecular Formular: C14H12O3S2
• Molecular Mass: 292.37328
• Monoisotopic Mass: 292.02278624
• SMILES: C(=C1SCCS1)(C(=O)O)C(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(C(=C1SCCS1)C(=O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C14H12O3S2/c15-11(7-6-10-4-2-1-3-5-10)12(13(16)17)14-18-8-9-19-14/h1-7H,8-9H2,(H,16,17)/b7-6+
• InChIKey: MCOXZERLWOJVDV-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280924
• PubChem CID: 1271705

CALCULATED PROPERTIES

• Acid pKa: 4.7301917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7698662
• LogD (pH = 7.4): 0.99253035
• Log P: 3.6070683
• Molar Refractivity: 90.5826 cm^3
• Polarizability: 30.674372 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds