3-[(2-aminoethyl)sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase ID: 311239
• Molecular Formular: C12H13FN2O2S
• Molecular Mass: 268.3072232
• Monoisotopic Mass: 268.06817689
• SMILES: N1(C(=O)CC(C1=O)SCCN)c1ccc(cc1)F
• Canonical SMILES: NCCSC1CC(=O)N(C1=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H13FN2O2S/c13-8-1-3-9(4-2-8)15-11(16)7-10(12(15)17)18-6-5-14/h1-4,10H,5-7,14H2
• InChIKey: UOOBWGLMALEZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[(2-aminoethyl)thio]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

Database IDs

• CAS Number: 400063-27-6
• MDL Number: MFCD01821733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2877393
• LogD (pH = 7.4): -1.2741258
• Log P: 0.68985987
• Molar Refractivity: 67.4413 cm^3
• Polarizability: 26.218513 Å^3
• Polar Surface Area: 63.4 Å^2