1$l^{4}-thiolan-1-one

• ChemBase编号: 107006
• 分子式: C4H8OS
• 平均质量: 104.17072
• 单一同位素质量: 104.02958588
• SMILES: O=S1CCCC1
• Canonical SMILES: O=S1CCCC1
• InChI: InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
• InChIKey: ISXOBTBCNRIIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1$l^{4}-thiolan-1-one; 1λ^4-thiolan-1-one
• IUPAC传统名: tetramethylene sulfoxide
• 别名: 丁撑亚砜; 四亚甲基亚砜; TETRAMETHYLENE SULFOXIDE; Tetramethylene sulfoxide; Tetrahydrothiophene 1-oxide

登记号

• CAS号: 1600-44-8
• EC号: 216-493-2
• MDL号: MFCD00005477
• Beilstein号: 105274
• PubChem SID: 24900024; 162093473
• PubChem CID: 1128

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.6976898
• LogD (pH = 7.4): -0.6976898
• Log P: -0.6976898
• 摩尔折射率: 28.2108 cm^3
• 极化性: 10.989944 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 235-237 °C(lit.); 235-237°C
• 闪点: 112 °C; 112°C(233°F); 233.6 °F
• 密度: 1.158 g/mL at 25 °C(lit.); 1.173
• 折射率: 1.5200; n20/D 1.52(lit.)

安全信息

• RTECS编号: XN0830000
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 96%; 97%
• Empirical Formula (Hill Notation): C4H8OS

详细说明

MP Biomedicals - 05202199

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T22403

包装
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T22403.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• In a comparative study of aromatic fluorodenitration with Potassium fluoride, 14130 in several dipolar aprotic solvents, a much faster reaction rate was observed with DMSO or tetramethylene sulfoxide than with the more commonly used Sulfolane, A13466: J. Fluorine Chem., 35, 591 (1987).