1-{[3-(2H3)methyl(4,4,4-2H3)but-2-en-1-yl]sulfanyl}ethan-1-one

• ChemBase编号: 173424
• 分子式: C7H12OS
• 平均质量: 144.23458
• 单一同位素质量: 144.060886
• SMILES: C(=CCSC(=O)C)(C)C
• Canonical SMILES: CC(=O)SCC=C(C)C
• InChI: InChI=1S/C7H12OS/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
• InChIKey: HYSBJYIGYSBFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(^2H₃)methyl(4,4,4-^2H₃)but-2-en-1-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{[3-(^2H₃)methyl(4,4,4-^2H₃)but-2-en-1-yl]sulfanyl}ethanone
• 别名: Ethanethioic Acid S-(3-Methyl-2-butenyl) Ester-d6; 3-Methyl-2-buten-1-yl Thiolacetate-d6

登记号

• CAS号: 1189502-84-8
• PubChem SID: 164229334
• PubChem CID: 45039772

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.934646
• LogD (pH = 7.4): 1.934646
• Log P: 1.934646
• 摩尔折射率: 42.8759 cm^3
• 极化性: 16.55861 Å^3
• 极化表面积: 17.07 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: Dichloromethane; Ether; Ethyl Acetate; Hexane
• 外观: Yellow Liquid

详细说明

Toronto Research Chemicals - M294407

A precursor to 3-Methyl-2-butenyl-1-thiol-d6 which is very prone to oxidation to the disulfide. We will provide a detailed procedure for the preparation of the thiol from the thioacetate with spectral data upon request.