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

• ChemBase ID: 77714
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: N1(c2ccc(cc2)N)CCS(=O)(=O)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C10H14N2O2S/c11-9-1-3-10(4-2-9)12-5-7-15(13,14)8-6-12/h1-4H,5-8,11H2
• InChIKey: PLQZCPNIYKUNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenyl)-1$l^{6},4-thiomorpholine-1,1-dione; 4-(4-aminophenyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(4-aminophenyl)-1$l^{6},4-thiomorpholine-1,1-dione; 4-(4-aminophenyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(1,1-Dioxidothiomorpholin-4-yl)aniline; 4-(4-Aminophenyl)thiomorpholine 1,1-dioxide

Database IDs

• CAS Number: 105297-10-7
• MDL Number: MFCD06797046
• PubChem SID: 162042585
• PubChem CID: 26370384

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4708247
• LogD (pH = 7.4): -0.09502745
• Log P: -0.087279476
• Molar Refractivity: 60.7888 cm^3
• Polarizability: 23.434952 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%