4-benzyl-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 25045
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C11H15NO2S/c13-15(14)8-6-12(7-9-15)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: KFAMTQFKYUXQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1λ^6,4-thiomorpholine-1,1-dione; 4-benzyl-1$l^{6},4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-benzyl-1λ^6,4-thiomorpholine-1,1-dione; 4-benzyl-1$l^{6},4-thiomorpholine-1,1-dione
• Synonyms: 4-Benzylthiomorpholine 1,1-dioxide; 4-benzyl-1lambda~6~,4-thiazinane-1,1-dione

Database IDs

• CAS Number: 26475-66-1
• MDL Number: MFCD00084894
• PubChem SID: 160988352
• PubChem CID: 318454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.57158816
• LogD (pH = 7.4): 0.5749563
• Log P: 0.5749994
• Molar Refractivity: 60.2025 cm^3
• Polarizability: 24.50254 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%