1-isothiocyanato-4-methanesulfinylbutane

• ChemBase编号: 105697
• 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-methanesulfinylbutane
• IUPAC传统名: sulforaphane
• 别名: 1-Isothiocyanato-4-(methylsulfinyl)-butane; DL-Sulforaphane; Sulforaphane; 1-Isothiocyanato-4-methylsulfinyl)butane; DL-SULFORAPHANE

登记号

• CAS号: 4478-93-7
• MDL号: MFCD00198068
• PubChem SID: 24724610; 162092657
• PubChem CID: 5350
• CHEMBL: 48802
• 维基百科标题: Sulforaphane

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: 19.27231 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

分子性质

理化性质

• 溶解度: DMSO: soluble40 mg/mL; H2O: insoluble
• 外观: slightly yellow liquid

安全信息

• 保存条件: -20°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (HPLC); 97%
• 生物来源: synthetic
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C6H11NOS2

详细说明

MP Biomedicals - 02193781

Purity: 97% A Phase II enzyme inducer found to inhibit chemically induced mammary tumor formation in rats.

Sigma Aldrich - S4441

Biochem/physiol Actions
Selective inducer of phase II detoxification enzymes with anticarcinogenic properties. Organosulfur compound found in cruciferous vegetables, including broccoli.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. S4441.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Zhang, Y., et al., Proc. Natl. Acad. Sci. USA, 89 : 2399-2403, (1992).