693-99-2 ((Thiazolium, 3-methyl-)

快速询单

结构式：

Thiazolium, 3-methyl-MOL文件

CAS号：

693-99-2

英文名称：

Thiazolium, 3-methyl-

分子式：

C₄H₆NS

分子量：

100.162139415741

Thiazolium, 3-methyl-(693-99-2)名称与标识符

名称

英文别名：

Thiazolium, 3-methyl-;3-methyl-1,3-thiazol-3-ium;DTXSID60329648;SCHEMBL385471;3MT;3-METHYLTHIAZOLIUM ION;CHEMBL1230156;Q27453936;693-99-2;

标识符

InChIKey：

PIDRHKDECUFWTG-UHFFFAOYSA-N

Inchi：

1S/C4H6NS/c1-5-2-3-6-4-5/h2-4H,1H3/q+1

SMILES：

S1C=C[N+](=C1)C

Thiazolium, 3-methyl-(693-99-2)物化性质

实验特性

PSA : 3.88

计算特性

精确分子量 : 100.02218
氢键供体数量 : 0
氢键受体数量 : 1
可旋转化学键数量 : 0
同位素质量 : 100.022
重原子数量 : 6
复杂度 : 46.8
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1.1
拓扑分子极性表面积 : 32.1Å²

Thiazolium, 3-methyl-(693-99-2)相关文献

1. Interconversion of mesoionic ring systems. The conversion of anhydro-2-aryl-5-hydroxy-3-methylthiazolium hydroxides into anhydro-2-aryl-4-mercapto-1-methyl-3-phenylimidazolium hydroxides
K. T. Potts,D. N. Roy Chem. Commun. (London) 1968 1062
2. Base-catalysed hydrogen–deuterium exchange in some 2-substituted thiazoles: reactivity in the 5-position
Luciano Forlani,Mauro Magagni,Paolo E. Todesco J. Chem. Soc. Perkin Trans. 2 1979 1145
3. 1,3-Dipolar cyclo-addition of mesoionic anhydro-2-aryl-5-hydroxy-3-methylthiazolium hydroxides
K. T. Potts,D. N. Roy Chem. Commun. (London) 1968 1061
4. Theoretical studies of the oxidative addition of azolium salts to a model Wilkinson's catalyst
Kirsty J. Hawkes,David S. McGuinness,Kingsley J. Cavell,Brian F. Yates Dalton Trans. 2004 2505
5. The reduction of thiazolium salts with sodium borohydride. Part I
G. M. Clarke,P. Sykes J. Chem. Soc. C 1967 1269
6. E.S.R. observation of enamine radical cations from thiamine (vitamin B1) and related compounds
Daniel Rüegge,Hanns Fischer J. Chem. Soc. Perkin Trans. 2 1989 1993
7. Photochemical transformations. Part 36. Synthesis and photolytic ring contraction of mesoionic 2-alkylthiothiazol-4-ones; a new route to β-lactams
Derek H. R. Barton,Ernst Buschmann,Johannes Haüsler,Cedric W. Holzapfel,Tuvia Sheradsky,Derryck A. Taylor J. Chem. Soc. Perkin Trans. 1 1977 1107
8. 786. The synthesis of model intermediates related to thiamine-catalysed reactions
C. T. Eyles,P. Sykes,J. E. Downes J. Chem. Soc. 1965 4265
9. 30. Conjugated cyclic hydrocarbons and their heterocyclic analogues. Part IV. Dimethinecyanine salts from 1-formylazulenes and heterocyclic quaternary ammonium salts
E. C. Kirby,D. H. Reid J. Chem. Soc. 1961 163
10. Proton transfer from heterocyclic compounds. Part II. Purine, 9-alkylpurines, and imidazo[4,5-b]pyridine
John A. Elvidge,John R. Jones,Conor O'Brien,E. Anthony Evans,Hilary C. Sheppard J. Chem. Soc. Perkin Trans. 2 1973 1889

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