4-cyano-5-(phenylimino)-2,5-dihydro-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 84411
• 分子式: C14H16N3O3PS2
• 平均质量: 369.398901
• 单一同位素质量: 369.03707002
• SMILES: O(c1c(/c(=N/c2ccccc2)/s[nH]1)C#N)P(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1[nH]s/c(=N\c2ccccc2)/c1C#N)OCC
• InChI: InChI=1S/C14H16N3O3PS2/c1-3-18-21(22,19-4-2)20-13-12(10-15)14(23-17-13)16-11-8-6-5-7-9-11/h5-9,17H,3-4H2,1-2H3
• InChIKey: ZNQGDSZTQLXDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-5-(phenylimino)-2,5-dihydro-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 4-cyano-5-(phenylimino)-2H-1,2-thiazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: 3-[(diethoxyphosphorothioyl)oxy]-5-(phenylimino)-2,5-dihydroisothiazole-4-carbonitrile

登记号

• MDL号: MFCD00663191
• PubChem SID: 162071527
• PubChem CID: 2782062

理论计算性质

• Acid pKa: 6.475953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.139861
• LogD (pH = 7.4): 3.384122
• Log P: 4.1807675
• 摩尔折射率: 118.5384 cm^3
• 极化性: 37.64607 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true