3-[(4-aminophenyl)sulfanyl]-1-(2,6-dichlorophenyl)pyrrolidine-2,5-dione

• ChemBase ID: 36105
• Molecular Formular: C16H12Cl2N2O2S
• Molecular Mass: 367.24968
• Monoisotopic Mass: 365.99965399
• SMILES: N1(C(=O)CC(C1=O)Sc1ccc(N)cc1)c1c(Cl)cccc1Cl
• Canonical SMILES: O=C1C(CC(=O)N1c1c(Cl)cccc1Cl)Sc1ccc(cc1)N
• InChI: InChI=1S/C16H12Cl2N2O2S/c17-11-2-1-3-12(18)15(11)20-14(21)8-13(16(20)22)23-10-6-4-9(19)5-7-10/h1-7,13H,8,19H2
• InChIKey: UBNNIAXUTCPNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)sulfanyl]-1-(2,6-dichlorophenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(4-aminophenyl)sulfanyl]-1-(2,6-dichlorophenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[(4-Aminophenyl)thio]-1-(2,6-dichlorophenyl)-pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD09669225
• PubChem SID: 160999412
• PubChem CID: 19058902

CALCULATED PROPERTIES

• Molar Refractivity: 93.3071 cm^3
• Polarizability: 35.82927 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.937051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.343562
• LogD (pH = 7.4): 3.3605256
• Log P: 3.360874

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false