6-(benzylsulfanyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 259203
• Molecular Formular: C15H11NO2S
• Molecular Mass: 269.31834
• Monoisotopic Mass: 269.0510496
• SMILES: C1(=O)Nc2c(C1=O)ccc(c2)SCc1ccccc1
• Canonical SMILES: O=C1C(=O)Nc2c1ccc(c2)SCc1ccccc1
• InChI: InChI=1S/C15H11NO2S/c17-14-12-7-6-11(8-13(12)16-15(14)18)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)
• InChIKey: SGZOWXNTVRZUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzylsulfanyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 6-(benzylsulfanyl)-1H-indole-2,3-dione
• Synonyms: 6-(benzylsulfanyl)-2,3-dihydro-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD11857985
• PubChem SID: 164315113
• PubChem CID: 39871034

CALCULATED PROPERTIES

• Acid pKa: 8.848128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8502707
• LogD (pH = 7.4): 3.8360198
• Log P: 3.8504558
• Molar Refractivity: 77.8957 cm^3
• Polarizability: 29.002615 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%