3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene

• ChemBase编号: 125681
• 分子式: C6H10OS2
• 平均质量: 162.273
• 单一同位素质量: 162.01730694
• SMILES: O=S(SCC=C)CC=C
• Canonical SMILES: C=CCSS(=O)CC=C
• InChI: InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
• InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
• IUPAC系统名: 3-[(Prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene
• IUPAC传统名: allicin
• 别名: Allicin; 2-Propene-1-sulfinothioic Acid S-2-Propen-1-yl Ester; Allicin; Allimed; Alliosan; Allisure Liquid; Diallyl Thiosulfinate; Thio-2-propene-1-sulfinic Acid S-Allyl Ester

登记号

• CAS号: 539-86-6
• EC号: 208-727-7
• Beilstein号: 1752823
• PubChem SID: 162220031
• PubChem CID: 65036
• CHEBI ID: 28411
• CHEMBL: 359965
• Chemspider ID: 58548
• IUPHAR配体索引: 2419
• KEGG ID: C07600
• 医学主题词(MeSH): Allicin
• 美国药典/FDA物质标识码: 3C39BY17Y6
• 维基百科标题: Allicin

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0214
• LogD (pH = 7.4): 2.0214
• Log P: 2.0214
• 摩尔折射率: 44.9326 cm^3
• 极化性: 18.012882 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Colourless liquid
• 熔点: <25 °C
• 沸点: decomposes
• 密度: 1.112 g cm^-3

详细说明

Toronto Research Chemicals - A543500

Allicin is naturally formed by the action of the enzyme allicinase on alliin when the tissue of the garlic bulb is disrupted. Allicin shows antibacterial activity.

参考文献

• Yamada, Y., et al.: Antimicrob. Agents Chemother., 11, 743 (1977)
• Mayeux, P.R., et al.: Agents Actions, 25, 182 (1977)
• Freeman, F., et al.: J. Agric. Food Chem., 43, 2332 (1977)
• Macpherson, L.J., et al.: Curr. Biol., 15, 929 (1977)