3-(ethylamino)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase编号: 144024
• 分子式: C6H14ClNO2S
• 平均质量: 199.69886
• 单一同位素质量: 199.04337737
• SMILES: CCNC1CCS(=O)(=O)C1.Cl
• Canonical SMILES: CCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-2-7-6-3-4-10(8,9)5-6;/h6-7H,2-5H2,1H3;1H
• InChIKey: YXAPQTQTPBOJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC传统名: 3-(ethylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• 别名: N-(1,1-dioxidotetrahydrothien-3-yl)-N-ethylamine hydrochloride; (1,1-Dioxidotetrahydro-3-thienyl)ethylamine hydrochloride

登记号

• MDL号: MFCD06671627
• PubChem SID: 162238241
• PubChem CID: 16248236

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9829798
• LogD (pH = 7.4): -2.3854218
• Log P: -1.0559869
• 摩尔折射率: 39.993 cm^3
• 极化性: 16.779062 Å^3
• 极化表面积: 46.17 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: 183 - 185°C
• 疏水性(logP): -1.082

产品相关信息

• 纯度: 95%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C6H14ClNO2S

详细说明

Sigma Aldrich - CBR00799

Other Notes
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