3-phenyl-2,5-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 121623
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: S1(=O)(=O)CC(=CC1)c1ccccc1
• Canonical SMILES: O=S1(=O)CC=C(C1)c1ccccc1
• InChI: InChI=1S/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-6H,7-8H2
• InChIKey: AFSYLFPQPSYRKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2,5-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-phenyl-2,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-phenyl-2,5-dihydrothiophene 1,1-dioxide

Database IDs

• PubChem SID: 162215976
• PubChem CID: 1873160

CALCULATED PROPERTIES

• Acid pKa: 15.626569
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.874996
• LogD (pH = 7.4): 0.874996
• Log P: 0.874996
• Molar Refractivity: 53.0936 cm^3
• Polarizability: 20.96563 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true