2-(2H3)methyl-2,3-dihydro-1,2-thiazol-3-one hydrochloride

• ChemBase编号: 173852
• 分子式: C4H6ClNOS
• 平均质量: 151.61454
• 单一同位素质量: 150.9858625
• SMILES: c1cc(=O)n(s1)C.Cl
• Canonical SMILES: Cn1sccc1=O.Cl
• InChI: InChI=1S/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H
• InChIKey: SJXPQSRCFCPWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(^2H₃)methyl-2,3-dihydro-1,2-thiazol-3-one hydrochloride
• IUPAC传统名: 2-(^2H₃)methyl-1,2-thiazol-3-one hydrochloride
• 别名: 2-Methyl-3(2H)-isothiazolone-d3 Hydrochloride; 2-Methyl-4-isothiazolin-3-one-d3 Hydrochloride; 2-Methyl-3-isothiazolone-d3 Hydrochloride

登记号

• PubChem SID: 164229762
• PubChem CID: 71750401

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.23101588
• LogD (pH = 7.4): 0.23101588
• Log P: 0.23101588
• 摩尔折射率: 30.5103 cm^3
• 极化性: 11.422808 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M314942

Pesticidal substituted 3-isothiazolinones.

参考文献

• Thierse, H., et al.: J. Immunol., 172, 1926 (2004)
• Nilsson, A., et al.: Chem. Res. Toxicol., 18, 308 (2004)
• Nitsche, J., eet al.: J. Pharm. Sci., 95, 649 (2004)