1,3-bis(propan-2-yl) 2-(1,3-dithiolan-2-ylidene)propanedioate

• ChemBase编号: 157567
• 分子式: C12H18O4S2
• 平均质量: 290.39892
• 单一同位素质量: 290.06465106
• SMILES: CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C(=C1SCCS1)C(=O)OC(C)C)C
• InChI: InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
• InChIKey: UFHLMYOGRXOCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-bis(propan-2-yl) 2-(1,3-dithiolan-2-ylidene)propanedioate
• IUPAC传统名: fuji 1
• 别名: Diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate; Isoprothiolane; 2-(1,3-Dithiolan-2-ylidene)propanedioic Acid1,3-Bis(1-methylethyl) Ester; 1,3-Dithiolan-2-ylidenepropanedioic Acid Bis(1-methylethyl) Ester; Diisopropyl 1,3-Dithiolan-2-ylidenemalonate; Fuji-one; PT (pesticide); NKK 100; NNF 109; Isoprothiolane

登记号

• CAS号: 50512-35-1
• MDL号: MFCD00210314
• Beilstein号: 2128528
• PubChem SID: 162251704
• PubChem CID: 39681

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2232316
• LogD (pH = 7.4): 3.2232316
• Log P: 3.2232316
• 摩尔折射率: 84.4883 cm^3
• 极化性: 29.599346 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-51/53
• 安全公开号: 61
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 级别: analytical standard, for drug analysis
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C12H18O4S2

详细说明

Toronto Research Chemicals - I874300

Isoprothiolane is a dithiolane pesticide. Isoprothiolane is commonly used in agriculture as a fungicide to control planthoppers and blast disease in rice plants.

参考文献

• Chin, K.M.: Malay. Agric. J., 50, 221 (1975)
• Ikeda, Y. et al.: Biosci. Biotech. Biochem., 57, 288 (1975)
• Nakamura, H.: Rev. Plant Prot. Res., 10, 1 (1975)
• Reddy, A.P.K. et al.: Pesticide, 22, 21 (1975)