3,4-dichloro-1-[3-(methylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 83923
• Molecular Formular: C11H7Cl2NO2S
• Molecular Mass: 288.14978
• Monoisotopic Mass: 286.95745483
• SMILES: N1(c2cccc(c2)SC)C(=O)C(=C(C1=O)Cl)Cl
• Canonical SMILES: CSc1cccc(c1)N1C(=O)C(=C(C1=O)Cl)Cl
• InChI: InChI=1S/C11H7Cl2NO2S/c1-17-7-4-2-3-6(5-7)14-10(15)8(12)9(13)11(14)16/h2-5H,1H3
• InChIKey: KKGXCTWREMBDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-[3-(methylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-[3-(methylsulfanyl)phenyl]pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-[3-(methylthio)phenyl]-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD01935572
• PubChem SID: 162071039
• PubChem CID: 2781126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6518533
• LogD (pH = 7.4): 2.6518533
• Log P: 2.6518533
• Molar Refractivity: 70.3672 cm^3
• Polarizability: 26.65883 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true