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

• ChemBase ID: 235335
• Molecular Formular: C10H10O2S
• Molecular Mass: 194.2502
• Monoisotopic Mass: 194.04015056
• SMILES: S1(=O)(=O)C=CC(C1)c1ccccc1
• Canonical SMILES: O=S1(=O)C=CC(C1)c1ccccc1
• InChI: InChI=1S/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2
• InChIKey: GMEWRVSTRDCOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-phenyl-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-phenyl-2,3-dihydro-1$l^{6}-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD00456652
• PubChem SID: 164291245
• PubChem CID: 282950

CALCULATED PROPERTIES

• Acid pKa: 17.350206
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99544424
• LogD (pH = 7.4): 0.99544424
• Log P: 0.99544424
• Molar Refractivity: 52.4951 cm^3
• Polarizability: 20.892933 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.49

Product Information

• Purity: 95%