1-{[furan-2-yl(2H2)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 169517
• 分子式: C7H8O2S
• 平均质量: 156.20222
• 单一同位素质量: 156.0245005
• SMILES: c1cc(oc1)CSC(=O)C
• Canonical SMILES: CC(=O)SCc1ccco1
• InChI: InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
• InChIKey: LQOUTUIIYXYBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[furan-2-yl(^2H₂)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{[furan-2-yl(^2H₂)methyl]sulfanyl}ethanone
• 别名: 2-Furfurylthiol Acetate-d2; S-Acetylfurfurylmercaptan-d2; Ethanethioic Acid-d2 S-(2-Furanylmethyl) Ester; Thioacetic Acid-d2 S-Furfuryl Ester; 2-Furanmethanethiol-d2 Acetate; Furfurylthiol-d2 Acetate; S-(2-Furanylmethyl-d2)thioacetate

登记号

• CAS号: 1189712-86-4
• PubChem SID: 162263649
• PubChem CID: 57369154

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2022122
• LogD (pH = 7.4): 1.2022122
• Log P: 1.2022122
• 摩尔折射率: 40.9152 cm^3
• 极化性: 15.902625 Å^3
• 极化表面积: 30.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ether; Ethyl Acetate; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - F864602

Labelled 2-Furfurylthiol Acetate (F864600). 2-Furfurylthiol Acetate is a sulfur-substituted furan derivative used as flavouring agent. 2-Furfurylthiol Acetate is a precursor to furfurylmercaptan which is very prone to oxidation to the disulfide. We will p

参考文献

• Engel, K., et al.: J. Agric. Food Chem., 39, 2249 (1991)
• Jones, M., et al.: J. Exp. Bot., 55, 1903 (1991)
• Gershater, M., et al.: J. Biol. Chem., 282, 21460 (1991)