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46045-65-2 | Benzothiazolium, 3-methyl-2-(methylthio)-
CAS No: 46045-65-2 Catalog No: AG006XGL MDL No:
Product Description
Catalog Number:
AG006XGL
Chemical Name:
Benzothiazolium, 3-methyl-2-(methylthio)-
CAS Number:
46045-65-2
Molecular Formula:
C9H10NS2+
Molecular Weight:
196.3124
IUPAC Name:
3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
InChI:
InChI=1S/C9H10NS2/c1-10-7-5-3-4-6-8(7)12-9(10)11-2/h3-6H,1-2H3/q+1
InChI Key:
IKGZOUOHCCARCC-UHFFFAOYSA-N
SMILES:
CSc1sc2c([n+]1C)cccc2
Properties
Complexity:
163
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.025g/mol
Formal Charge:
1
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
196.306g/mol
Monoisotopic Mass:
196.025g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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