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94109-72-5 | 3-Ethyl-4,5-dihydro-2-methylthiazolium toluene-p-sulphonate
CAS No: 94109-72-5 Catalog No: AG0067TX MDL No:
Product Description
Catalog Number:
AG0067TX
Chemical Name:
3-Ethyl-4,5-dihydro-2-methylthiazolium toluene-p-sulphonate
CAS Number:
94109-72-5
Molecular Formula:
C13H19NO3S2
Molecular Weight:
301.4249
IUPAC Name:
3-ethyl-2-methyl-4,5-dihydro-1,3-thiazol-3-ium;4-methylbenzenesulfonate
InChI:
InChI=1S/C7H8O3S.C6H12NS/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-7-4-5-8-6(7)2/h2-5H,1H3,(H,8,9,10);3-5H2,1-2H3/q;+1/p-1
InChI Key:
XFQZVBXNXUMYPU-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC[N+]1=C(C)SCC1
EC Number:
302-512-2
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.081g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.419g/mol
Monoisotopic Mass:
301.081g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
93.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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