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87910-70-1 | Benzothiazolium, 6-methyl-3-(2-propynyl)-, bromide
CAS No: 87910-70-1 Catalog No: AG004HKM MDL No:
Product Description
Catalog Number:
AG004HKM
Chemical Name:
Benzothiazolium, 6-methyl-3-(2-propynyl)-, bromide
CAS Number:
87910-70-1
Molecular Formula:
C11H10BrNS
Molecular Weight:
268.1728
IUPAC Name:
6-methyl-3-prop-2-ynyl-1,3-benzothiazol-3-ium;bromide
InChI:
InChI=1S/C11H10NS.BrH/c1-3-6-12-8-13-11-7-9(2)4-5-10(11)12;/h1,4-5,7-8H,6H2,2H3;1H/q+1;/p-1
InChI Key:
FDJWMVLVKKEQQV-UHFFFAOYSA-M
SMILES:
C#CC[n+]1csc2c1ccc(c2)C.[Br-]
Properties
Complexity:
230
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
266.972g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.172g/mol
Monoisotopic Mass:
266.972g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
32.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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