3-benzyl-6λ6-thia-3-azabicyclo[3.2.1]octane-6,6,8-trione

• ChemBase ID: 235025
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: S1(=O)(=O)C2C(=O)C(C1)CN(C2)Cc1ccccc1
• Canonical SMILES: O=C1C2CN(CC1S(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C13H15NO3S/c15-13-11-7-14(6-10-4-2-1-3-5-10)8-12(13)18(16,17)9-11/h1-5,11-12H,6-9H2
• InChIKey: QIUBULRRJAGVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6λ^6-thia-3-azabicyclo[3.2.1]octane-6,6,8-trione
• IUPAC Traditional name: 3-benzyl-6λ^6-thia-3-azabicyclo[3.2.1]octane-6,6,8-trione
• Synonyms: 3-benzyl-6$l^{6}-thia-3-azabicyclo[3.2.1]octane-6,6,8-trione

Database IDs

• MDL Number: MFCD22196366
• PubChem SID: 164290935
• PubChem CID: 71755414

CALCULATED PROPERTIES

• Acid pKa: 12.30163
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.45499077
• LogD (pH = 7.4): 0.7832867
• Log P: 0.78960186
• Molar Refractivity: 68.4419 cm^3
• Polarizability: 27.546299 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%