2,4-dimethylthiolan-3-one

• ChemBase编号: 167704
• 分子式: C6H10OS
• 平均质量: 130.208
• 单一同位素质量: 130.04523594
• SMILES: C1(=O)C(CSC1C)C
• Canonical SMILES: CC1SCC(C1=O)C
• InChI: InChI=1S/C6H10OS/c1-4-3-8-5(2)6(4)7/h4-5H,3H2,1-2H3
• InChIKey: HOMIEGBJQNRINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethylthiolan-3-one
• IUPAC传统名: 2,4-dimethylthiolan-3-one
• 别名: 1,2,4,5-Tetradeoxy-1,4-epithio-2-methyl-3-pentulose; 2,3,4,5-Tetrahydro-2,4-dimethylthiophen-3-one; Dihydro-2,4-dimethyl-3(2H)-thiophenone

登记号

• CAS号: 106014-15-7
• PubChem SID: 162261837
• PubChem CID: 529961

理论计算性质

• Acid pKa: 18.737453
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.6661688
• LogD (pH = 7.4): 1.6661688
• Log P: 1.6661688
• 摩尔折射率: 35.9329 cm^3
• 极化性: 14.189697 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

• 溶解度: Chloroform
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - D449490

Used in the preparation of sulfur aroma compounds.