3-(thiophen-2-yl)-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 42104
• Molecular Formular: C8H4O3S
• Molecular Mass: 180.18056
• Monoisotopic Mass: 179.98811499
• SMILES: C1(=CC(=O)OC1=O)c1sccc1
• Canonical SMILES: O=C1OC(=O)C(=C1)c1cccs1
• InChI: InChI=1S/C8H4O3S/c9-7-4-5(8(10)11-7)6-2-1-3-12-6/h1-4H
• InChIKey: XTAOCEZUVWHKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-(thiophen-2-yl)furan-2,5-dione
• Synonyms: 3-(2-Thienyl)-2,5-furandione

Database IDs

• MDL Number: MFCD00974740
• PubChem SID: 162046867
• PubChem CID: 2764270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1408935
• LogD (pH = 7.4): 2.1408935
• Log P: 2.1408935
• Molar Refractivity: 42.7436 cm^3
• Polarizability: 16.380651 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%