1-[2-(phenylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230616
• Molecular Formular: C16H11NO2S
• Molecular Mass: 281.32904
• Monoisotopic Mass: 281.0510496
• SMILES: N1(C(=O)C=CC1=O)c1c(Sc2ccccc2)cccc1
• Canonical SMILES: O=C1C=CC(=O)N1c1ccccc1Sc1ccccc1
• InChI: InChI=1S/C16H11NO2S/c18-15-10-11-16(19)17(15)13-8-4-5-9-14(13)20-12-6-2-1-3-7-12/h1-11H
• InChIKey: ONVVECCVKKPNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(phenylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[2-(phenylsulfanyl)phenyl]pyrrole-2,5-dione
• Synonyms: 1-(2-Phenylsulfanyl-phenyl)-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD03966900
• PubChem SID: 164286526
• PubChem CID: 2392352

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4344804
• LogD (pH = 7.4): 3.4344811
• Log P: 3.4344811
• Molar Refractivity: 80.7098 cm^3
• Polarizability: 30.618992 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 3.487

Product Information

• Purity: 95%