3-(phenylamino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 124641
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: S1(=O)(=O)CC(C=C1)Nc1ccccc1
• Canonical SMILES: O=S1(=O)C=CC(C1)Nc1ccccc1
• InChI: InChI=1S/C10H11NO2S/c12-14(13)7-6-10(8-14)11-9-4-2-1-3-5-9/h1-7,10-11H,8H2
• InChIKey: LBFHMWULQVSCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-(phenylamino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-(phenylamino)-2,3-dihydrothiophene 1,1-dioxide; N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-phenylamine

Database IDs

• CAS Number: 39565-69-0
• MDL Number: MFCD00188509
• PubChem SID: 162218994
• PubChem CID: 589052

CALCULATED PROPERTIES

• Acid pKa: 14.803194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5373342
• LogD (pH = 7.4): 0.5422098
• Log P: 0.5422723
• Molar Refractivity: 56.7129 cm^3
• Polarizability: 22.041103 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.315

Product Information

• Purity: 95%