(2E)-2,3-bis(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 228281
• Molecular Formular: C11H8O2S2
• Molecular Mass: 236.31002
• Monoisotopic Mass: 235.9965715
• SMILES: C(=C\c1sccc1)(/c1sccc1)\C(=O)O
• Canonical SMILES: OC(=O)/C(=C\c1cccs1)/c1cccs1
• InChI: InChI=1S/C11H8O2S2/c12-11(13)9(10-4-2-6-15-10)7-8-3-1-5-14-8/h1-7H,(H,12,13)/b9-7-
• InChIKey: CWLNDKQJHPKCEM-CLFYSBASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2,3-bis(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2,3-bis(thiophen-2-yl)prop-2-enoic acid
• Synonyms: 2,3-Di-thiophen-2-yl-acrylic acid

Database IDs

• MDL Number: MFCD00177132
• PubChem SID: 164284191
• PubChem CID: 2305094

CALCULATED PROPERTIES

• Acid pKa: 3.0822735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.242896
• LogD (pH = 7.4): 0.16596547
• Log P: 3.6299367
• Molar Refractivity: 61.2918 cm^3
• Polarizability: 23.203634 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.879

Product Information

• Purity: 95%