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21377-13-9 | Benzothiazolium, 3-methyl-2-(methylthio)-, perchlorate
CAS No: 21377-13-9 Catalog No: AG0072L5 MDL No:
Product Description
Catalog Number:
AG0072L5
Chemical Name:
Benzothiazolium, 3-methyl-2-(methylthio)-, perchlorate
CAS Number:
21377-13-9
Molecular Formula:
C9H10ClNO4S2
Molecular Weight:
295.7630
IUPAC Name:
3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium;perchlorate
InChI:
InChI=1S/C9H10NS2.ClHO4/c1-10-7-5-3-4-6-8(7)12-9(10)11-2;2-1(3,4)5/h3-6H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
VFTNZUPSEWPBOH-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CSc1sc2c([n+]1C)cccc2
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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