3-amino-2-imino-hexahydro-1,5$l^{6},3-[1$l^{6}]thieno[3,4-d][1,3]thiazole-5,5-dione hydrobromide

• ChemBase编号: 80215
• 分子式: C5H10BrN3O2S2
• 平均质量: 288.1858
• 单一同位素质量: 286.93978058
• SMILES: S1(=O)(=O)CC2N(N)C(=N)SC2C1.Br
• Canonical SMILES: NN1C(=N)SC2C1CS(=O)(=O)C2.Br
• InChI: InChI=1S/C5H9N3O2S2.BrH/c6-5-8(7)3-1-12(9,10)2-4(3)11-5;/h3-4,6H,1-2,7H2;1H
• InChIKey: HFPFSWOODCYWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-2-imino-hexahydro-1,5$l^{6},3-[1$l^{6}]thieno[3,4-d][1,3]thiazole-5,5-dione hydrobromide
• IUPAC传统名: 3-amino-2-imino-tetrahydro-1,5$l^{6},3-[1$l^{6}]thieno[3,4-d][1,3]thiazole-5,5-dione hydrobromide
• 别名: 3-amino-2-iminoperhydro-5lambda~6~-thieno[3,4-d][1,3]thiazole-5,5-dione hydrobromide

登记号

• MDL号: MFCD00196025
• PubChem SID: 162067335
• PubChem CID: 2775920

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5399535
• LogD (pH = 7.4): -2.0196533
• Log P: -1.5080001
• 摩尔折射率: 57.4418 cm^3
• 极化性: 19.155125 Å^3
• 极化表面积: 87.25 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true