3,4-bis(thiophen-2-yl)-2,5-dihydrofuran-2-one

• ChemBase ID: 232585
• Molecular Formular: C12H8O2S2
• Molecular Mass: 248.32072
• Monoisotopic Mass: 247.9965715
• SMILES: C1(=C(c2sccc2)COC1=O)c1sccc1
• Canonical SMILES: O=C1OCC(=C1c1cccs1)c1cccs1
• InChI: InChI=1S/C12H8O2S2/c13-12-11(10-4-2-6-16-10)8(7-14-12)9-3-1-5-15-9/h1-6H,7H2
• InChIKey: KFXQIVGZTSPGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(thiophen-2-yl)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3,4-bis(thiophen-2-yl)-5H-furan-2-one
• Synonyms: 3,4-dithien-2-ylfuran-2(5H)-one

Database IDs

• MDL Number: MFCD04623495
• PubChem SID: 164288495
• PubChem CID: 2398030

CALCULATED PROPERTIES

• Acid pKa: 14.29378
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5463648
• LogD (pH = 7.4): 3.5463645
• Log P: 3.5463648
• Molar Refractivity: 63.8563 cm^3
• Polarizability: 24.56426 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.931

Product Information

• Purity: 95%