1-isothiocyanato-4-methanesulfinyl(2H8)butane

• ChemBase编号: 177995
• 分子式: C6H11NOS2
• 平均质量: 177.28764
• 单一同位素质量: 177.02820598
• SMILES: CS(=O)CCCCN=C=S
• Canonical SMILES: S=C=NCCCCS(=O)C
• InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
• InChIKey: SUVMJBTUFCVSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-isothiocyanato-4-methanesulfinyl(^2H₈)butane
• IUPAC传统名: 1-isothiocyanato-4-methanesulfinyl(^2H₈)butane
• 别名: 1-Isothiocyanato-4-(methylsulfinyl)-butane-d8; 4-Methylsulfinylbutyl Isothiocyanate-d8; Sulforaphan-d8; D,L-Sulforaphane-d8

登记号

• CAS号: 836682-32-7
• PubChem SID: 164233905
• PubChem CID: 11389813

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.21977109
• LogD (pH = 7.4): 0.21977109
• Log P: 0.21977109
• 摩尔折射率: 49.5677 cm^3
• 极化性: 19.27185 Å^3
• 极化表面积: 29.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S699117

Potent, selective inducer of phase II detoxification enzymes with anticarcinogenic properties. Occurs naturally in broccoli. It was found to inhibit chemically induced mammary tumor formation in rats. Antitumor agent.

参考文献

• Zhang, Y., et al.: Proc. Natl. Acad. Sci. USA, 89, 2399 (1992)
• Shikita, M., et al.: Biochem. J., 341, 725 (1992)
• Wittich, S., et al.: J. Med. Chem., 45, 3296 (1992)
• Lee, J., et al.: Cancer Lett., 224, 171 (1992)