1186127-88-7 Usage
Description
Ethanethioic Acid S-(4-Cyano-1-oxido-2-pyridinyl) Ester is a 4-substituted 1-acyloxypyridine-2(1H)-thione, a type of organic compound characterized by its unique molecular structure. It is known for its potential applications in various fields, particularly in the realm of computational studies.
Uses
Used in Computational Chemistry:
Ethanethioic Acid S-(4-Cyano-1-oxido-2-pyridinyl) Ester is utilized as a key component in computational studies, specifically for investigating the substituent effect on electronic absorption spectra. This application is crucial for understanding the behavior of molecules and their interactions with light, which can be vital for the development of new materials and technologies.
In the field of computational chemistry, Ethanethioic Acid S-(4-Cyano-1-oxido-2-pyridinyl) Ester serves as a valuable tool for researchers to model and predict the properties of molecules with different substituents. By analyzing the electronic absorption spectra, scientists can gain insights into the electronic structure and stability of these compounds, ultimately contributing to the advancement of chemical knowledge and innovation.
Check Digit Verification of cas no
The CAS Registry Mumber 1186127-88-7 includes 10 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 7 digits, 1,1,8,6,1,2 and 7 respectively; the second part has 2 digits, 8 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 1186127-88:
(9*1)+(8*1)+(7*8)+(6*6)+(5*1)+(4*2)+(3*7)+(2*8)+(1*8)=167
167 % 10 = 7
So 1186127-88-7 is a valid CAS Registry Number.
1186127-88-7Relevant articles and documents
4-Substituted 1-acyloxypyridine-2(1H)-thiones: Experimental and computational studies of the substituent effect on electronic absorption spectra
Jankowiak, Aleksandra,Kaszynski, Piotr
supporting information; experimental part, p. 7441 - 7448 (2010/01/16)
(Chemical Equation Presented) A series of eight 4-substituted 1-(adamantane-1-carbonyloxy)pyridine-2(1H)-thiones (1, X=H, OC7H 15, Me, CF3, SC3H7, CN, COOMe, and Cl) was prepared and characterized by UV-vis spectroscopy in MeCN and cyclohexane. The observed lowest energy transition, designated as πCS→ π*ring, exhibits a substantial substituent effect and λmax ranges from 333 (X=OC 7H15) to 415 nm (X=CN). Experimental λ max values for all esters except for 1b (X=OC7H 15) correlate with the σp - parameter (ρ = 0.41 ± 0.03, r2= 0.95). In contrast, the energy of the absorption band at about 295 nm, designated as πCS → π*CS, is practically substituent independent. Both absorption bands exhibit a modest negative solvatochromic effect. The experimental absorption energies correlate better with excitation energies calculated for N-acetyloxy analogues 2 with the ZINDO//DFT than with the TD-DFT//DFT method. Calculations for a series of 12 N-acetates 2 predict the most blueshifted π → π* transition for the alkoxy substituent and most red-shifted for the NO2 group relative to the parent 2a (X = H). 2009 American Chemical Society.
