2-chloro-N-(1-methoxypropan-2-yl)-N-[4-(2H3)methyl-2-methylthiophen-3-yl]acetamide

• ChemBase编号: 135968
• 分子式: C12H18ClNO2S
• 平均质量: 275.79482
• 单一同位素质量: 275.0746775
• SMILES: Cc1csc(c1N(C(C)COC)C(=O)CCl)C
• Canonical SMILES: COCC(N(c1c(C)csc1C)C(=O)CCl)C
• InChI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
• InChIKey: JLYFCTQDENRSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-methoxypropan-2-yl)-N-[4-(^2H₃)methyl-2-methylthiophen-3-yl]acetamide
• IUPAC传统名: 2-chloro-N-(1-methoxypropan-2-yl)-N-[4-(^2H₃)methyl-2-methylthiophen-3-yl]acetamide
• 别名: 二甲吩草胺-d3(4-甲基-d3); 二甲吩草胺-d3; Dimethenamid-d3(4-methyl-d3); Dimethenamid-d3

登记号

• MDL号: MFCD09842641
• PubChem SID: 162230239
• PubChem CID: 71309517

理论计算性质

• Acid pKa: 16.727694
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9216897
• LogD (pH = 7.4): 2.9216897
• Log P: 2.9216897
• 摩尔折射率: 71.4557 cm^3
• 极化性: 27.40081 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+3

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 278.77 by atom % calculation
• Empirical Formula (Hill Notation): C12D3H15ClNO2S

详细说明

Sigma Aldrich - 614092

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.