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86879-83-6 | Benzothiazolium, 2-ethyl-3-methyl-, perchlorate
CAS No: 86879-83-6 Catalog No: AG004PE1 MDL No:
Product Description
Catalog Number:
AG004PE1
Chemical Name:
Benzothiazolium, 2-ethyl-3-methyl-, perchlorate
CAS Number:
86879-83-6
Molecular Formula:
C10H12ClNO4S
Molecular Weight:
277.7246
IUPAC Name:
2-ethyl-3-methyl-1,3-benzothiazol-3-ium;perchlorate
InChI:
InChI=1S/C10H12NS.ClHO4/c1-3-10-11(2)8-6-4-5-7-9(8)12-10;2-1(3,4)5/h4-7H,3H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
PTJNKVTZZJPXAC-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCc1sc2c([n+]1C)cccc2
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.018g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.719g/mol
Monoisotopic Mass:
277.018g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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