methyl 4-ethyl-2-isothiocyanato-5-methylthiophene-3-carboxylate

• ChemBase编号: 27645
• 分子式: C10H11NO2S2
• 平均质量: 241.32984
• 单一同位素质量: 241.0231206
• SMILES: c1(c(c(c(s1)C)CC)C(=O)OC)N=C=S
• Canonical SMILES: S=C=Nc1sc(c(c1C(=O)OC)CC)C
• InChI: InChI=1S/C10H11NO2S2/c1-4-7-6(2)15-9(11-5-14)8(7)10(12)13-3/h4H2,1-3H3
• InChIKey: WZQCDDFWOUZGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-ethyl-2-isothiocyanato-5-methylthiophene-3-carboxylate
• IUPAC传统名: methyl 4-ethyl-2-isothiocyanato-5-methylthiophene-3-carboxylate
• 别名: Methyl 4-ethyl-2-isothiocyanato-5-methylthiophene-3-carboxylate

登记号

• MDL号: MFCD03944634
• PubChem SID: 160990952
• PubChem CID: 4513532

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5488367
• LogD (pH = 7.4): 4.5488367
• Log P: 4.5488367
• 摩尔折射率: 66.1104 cm^3
• 极化性: 24.512396 Å^3
• 极化表面积: 38.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false