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

• ChemBase编号: 83138
• 分子式: C11H16N2O2S
• 平均质量: 240.32194
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-[(4-aminophenyl)methyl]-1λ^6,4-thiomorpholine-1,1-dione; 4-[(4-aminophenyl)methyl]-1$l^{6},4-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[(4-aminophenyl)methyl]-1λ^6,4-thiomorpholine-1,1-dione; 4-[(4-aminophenyl)methyl]-1$l^{6},4-thiomorpholine-1,1-dione
• 别名: 4-(4'-Aminobenzyl)thiomorpholine 1,1-dioxide; (4-Aminobenzyl)thiomorpholine 1,1-dioxide; 4-[(1,1-Dioxidothiomorpholin-4-yl)methyl]aniline

登记号

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

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.277595
• LogD (pH = 7.4): -0.25423247
• Log P: -0.25392658
• 摩尔折射率: 64.9029 cm^3
• 极化性: 25.64838 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 156°C

安全信息

• 保存注意事项: Corrosive/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold

产品相关信息

• 纯度: 90%