1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperazine hydrochloride

• ChemBase编号: 264684
• 分子式: C10H17ClN2O2S2
• 平均质量: 296.83718
• 单一同位素质量: 296.04199747
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCNCC1.Cl
• Canonical SMILES: Cc1sc(cc1S(=O)(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C10H16N2O2S2.ClH/c1-8-7-10(9(2)15-8)16(13,14)12-5-3-11-4-6-12;/h7,11H,3-6H2,1-2H3;1H
• InChIKey: RTBNRICETJKJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperazine hydrochloride
• IUPAC传统名: 1-(2,5-dimethylthiophen-3-ylsulfonyl)piperazine hydrochloride
• 别名: 1-[(2,5-dimethylthiophene-3-)sulfonyl]piperazine hydrochloride

登记号

• MDL号: MFCD14705620
• PubChem SID: 164320594
• PubChem CID: 47002261

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09878037
• LogD (pH = 7.4): 1.3642733
• Log P: 1.562864
• 摩尔折射率: 65.9831 cm^3
• 极化性: 26.014217 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 224 - 226°C
• 疏水性(logP): 1.988

产品相关信息

• 纯度: 95%