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36525-12-9 | 1,2-Benzisothiazolium, 2-methyl-3-(methylthio)-, perchlorate
CAS No: 36525-12-9 Catalog No: AG0079NZ MDL No:
Product Description
Catalog Number:
AG0079NZ
Chemical Name:
1,2-Benzisothiazolium, 2-methyl-3-(methylthio)-, perchlorate
CAS Number:
36525-12-9
Molecular Formula:
C9H10ClNO4S2
Molecular Weight:
295.7630
IUPAC Name:
2-methyl-3-methylsulfanyl-1,2-benzothiazol-2-ium;perchlorate
InChI:
InChI=1S/C9H10NS2.ClHO4/c1-10-9(11-2)7-5-3-4-6-8(7)12-10;2-1(3,4)5/h3-6H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
PWVUNYANWHFFFA-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CSc1[n+](C)sc2c1cccc2
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.974g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
295.752g/mol
Monoisotopic Mass:
294.974g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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