bis[(4-methylphenyl)sulfanyl]-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 83314
• Molecular Formular: C18H14O3S2
• Molecular Mass: 342.43196
• Monoisotopic Mass: 342.03843631
• SMILES: O1C(=O)C(=C(C1=O)Sc1ccc(cc1)C)Sc1ccc(cc1)C
• Canonical SMILES: O=C1OC(=O)C(=C1Sc1ccc(cc1)C)Sc1ccc(cc1)C
• InChI: InChI=1S/C18H14O3S2/c1-11-3-7-13(8-4-11)22-15-16(18(20)21-17(15)19)23-14-9-5-12(2)6-10-14/h3-10H,1-2H3
• InChIKey: IEEAUIGZDLBHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(4-methylphenyl)sulfanyl]-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: bis[(4-methylphenyl)sulfanyl]furan-2,5-dione
• Synonyms: 3,4-di[(4-methylphenyl)thio]-2,5-dihydrofuran-2,5-dione

Database IDs

• MDL Number: MFCD00099073
• PubChem SID: 162070433
• PubChem CID: 2780064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.106266
• LogD (pH = 7.4): 5.106266
• Log P: 5.106266
• Molar Refractivity: 96.8252 cm^3
• Polarizability: 36.801037 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false