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2197057-33-1 | 2-amino-6-(methylsulfonyl)-3-(prop-2-yn-1-yl)benzo[d]thiazol-3-ium bromide
CAS No: 2197057-33-1 Catalog No: AG01FMCT MDL No:MFCD22587683
Product Description
Catalog Number:
AG01FMCT
Chemical Name:
2-amino-6-(methylsulfonyl)-3-(prop-2-yn-1-yl)benzo[d]thiazol-3-ium bromide
CAS Number:
2197057-33-1
Molecular Formula:
C11H11BrN2O2S2
Molecular Weight:
347.2512
MDL Number:
MFCD22587683
IUPAC Name:
6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium-2-amine;bromide
InChI:
InChI=1S/C11H10N2O2S2.BrH/c1-3-6-13-9-5-4-8(17(2,14)15)7-10(9)16-11(13)12;/h1,4-5,7,12H,6H2,2H3;1H
InChI Key:
SQCWXTKQCILIEK-UHFFFAOYSA-N
SMILES:
C#CC[n+]1c(N)sc2c1ccc(c2)S(=O)(=O)C.[Br-]
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.945g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
347.245g/mol
Monoisotopic Mass:
345.945g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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