(3S)-4-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3-ethylmorpholine

• ChemBase编号: 327593
• 分子式: C12H19NO3S2
• 平均质量: 289.41416
• 单一同位素质量: 289.08063547
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C12H19NO3S2/c1-4-11-8-16-6-5-13(11)18(14,15)12-7-9(2)17-10(12)3/h7,11H,4-6,8H2,1-3H3/t11-/m0/s1
• InChIKey: IXHPPCSMJIEYKC-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3-ethylmorpholine
• IUPAC传统名: (3S)-4-(2,5-dimethylthiophen-3-ylsulfonyl)-3-ethylmorpholine
• 别名: (3S)-4-[(2,5-dimethyl-3-thienyl)sulfonyl]-3-ethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8193893
• LogD (pH = 7.4): 2.8193893
• Log P: 2.8193893
• 摩尔折射率: 73.245 cm^3
• 极化性: 28.877039 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.61
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2