3-[(2-hydroxyethyl)amino]-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase编号: 143753
• 分子式: C6H14ClNO3S
• 平均质量: 215.69826
• 单一同位素质量: 215.03829199
• SMILES: C1CS(=O)(=O)CC1NCCO.Cl
• Canonical SMILES: OCCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C6H13NO3S.ClH/c8-3-2-7-6-1-4-11(9,10)5-6;/h6-8H,1-5H2;1H
• InChIKey: DVLLSFLKNWESFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC传统名: 3-[(2-hydroxyethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• 别名: 2-[(1,1-Dioxidotetrahydro-3-thienyl)amino]ethanol hydrochloride

登记号

• MDL号: MFCD07754306
• PubChem SID: 162237970
• PubChem CID: 16896370

理论计算性质

• Acid pKa: 15.601648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6812077
• LogD (pH = 7.4): -2.95095
• Log P: -2.102897
• 摩尔折射率: 41.5367 cm^3
• 极化性: 17.447266 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H14ClNO3S

详细说明

Sigma Aldrich - CBR00933

Other Notes
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