4-[(4-aminophenyl)methyl]-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 83138
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H16N2O2S/c12-11-3-1-10(2-4-11)9-13-5-7-16(14,15)8-6-13/h1-4H,5-9,12H2
• InChIKey: TZMCILRCGMFRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 263339-24-8
• MDL Number: MFCD03407300
• PubChem SID: 162070257
• PubChem CID: 2779682

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.277595
• LogD (pH = 7.4): -0.25423247
• Log P: -0.25392658
• Molar Refractivity: 64.9029 cm^3
• Polarizability: 25.64838 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156°C

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 90%