4-(phenylamino)-1$l^{6},4-thiomorpholine-1,1-dione

• ChemBase ID: 25046
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S1(=O)(=O)CCN(Nc2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)Nc1ccccc1
• InChI: InChI=1S/C10H14N2O2S/c13-15(14)8-6-12(7-9-15)11-10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: BPOIGMFJDJJDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylamino)-1$l^{6},4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(phenylamino)-1$l^{6},4-thiomorpholine-1,1-dione
• Synonyms: N-Phenylthiomorpholin-4-amine 1,1-dioxide

Database IDs

• MDL Number: MFCD09971858
• PubChem SID: 160988353
• PubChem CID: 28307358

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19101527
• LogD (pH = 7.4): 0.19101538
• Log P: 0.19101538
• Molar Refractivity: 59.9758 cm^3
• Polarizability: 23.712431 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false