methyl 3-[(4-chloro-5H-1,2,3-dithiazol-5-ylidene)amino]thiophene-2-carboxylate

• ChemBase编号: 81747
• 分子式: C8H5ClN2O2S3
• 平均质量: 292.7855
• 单一同位素质量: 291.92016809
• SMILES: N(=c\1/c(nss1)Cl)/c1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1/N=c\1/ssnc1Cl
• InChI: InChI=1S/C8H5ClN2O2S3/c1-13-8(12)5-4(2-3-14-5)10-7-6(9)11-16-15-7/h2-3H,1H3
• InChIKey: JUSCRMRWEYZHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-chloro-5H-1,2,3-dithiazol-5-ylidene)amino]thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[(4-chloro-1,2,3-dithiazol-5-ylidene)amino]thiophene-2-carboxylate
• 别名: methyl 3-[(4-chloro-5H-1,2,3-dithiazol-5-ylidene)amino]thiophene-2-carboxylate

登记号

• MDL号: MFCD00243389
• PubChem SID: 162068866
• PubChem CID: 736623

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9944408
• LogD (pH = 7.4): 3.994441
• Log P: 3.994441
• 摩尔折射率: 68.4865 cm^3
• 极化性: 26.069687 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true