2-({[(2,4-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase编号: 234688
• 分子式: C12H15NO3S
• 平均质量: 253.3174
• 单一同位素质量: 253.07726435
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CSCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CSCC(=O)O
• InChI: InChI=1S/C12H15NO3S/c1-8-3-4-10(9(2)5-8)13-11(14)6-17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: YNYRLYNQNUZPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(2,4-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC传统名: ({[(2,4-dimethylphenyl)carbamoyl]methyl}sulfanyl)acetic acid
• 别名: ({2-[(2,4-dimethylphenyl)amino]-2-oxoethyl}thio)acetic acid

登记号

• MDL号: MFCD06336968
• PubChem SID: 164290598
• PubChem CID: 2120057

理论计算性质

• Acid pKa: 4.123533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.62671936
• LogD (pH = 7.4): -1.0659757
• Log P: 2.018023
• 摩尔折射率: 69.7158 cm^3
• 极化性: 26.021778 Å^3
• 极化表面积: 66.4 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

• 疏水性(logP): 1.228

产品相关信息

• 纯度: 95%