1,3-thiazinane-4-carboxylic acid hydrochloride

• ChemBase编号: 144033
• 分子式: C5H10ClNO2S
• 平均质量: 183.6564
• 单一同位素质量: 183.01207725
• SMILES: C1CSCNC1C(=O)O.Cl
• Canonical SMILES: OC(=O)C1CCSCN1.Cl
• InChI: InChI=1S/C5H9NO2S.ClH/c7-5(8)4-1-2-9-3-6-4;/h4,6H,1-3H2,(H,7,8);1H
• InChIKey: PFKJMCMPMIGQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-thiazinane-4-carboxylic acid hydrochloride
• IUPAC传统名: 1,3-thiazinane-4-carboxylic acid hydrochloride
• 别名: 1,3-Thiazinane-4-carboxylic acid hydrochloride

登记号

• MDL号: MFCD13193209
• PubChem SID: 162238250
• PubChem CID: 53398893

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 1.8090569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4767122
• LogD (pH = 7.4): -2.5507433
• Log P: -2.4761548
• 摩尔折射率: 35.5355 cm^3
• 极化性: 14.363482 Å^3
• 极化表面积: 49.33 Å^2

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H10ClNO2S

详细说明

Sigma Aldrich - CBR00886

Other Notes
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