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125163-27-1 | Pyridine, 3-bromo-2,6-dimethyl-4-(methylthio)-, 1-oxide
CAS No: 125163-27-1 Catalog No: AG000N9X MDL No:
Product Description
Catalog Number:
AG000N9X
Chemical Name:
Pyridine, 3-bromo-2,6-dimethyl-4-(methylthio)-, 1-oxide
CAS Number:
125163-27-1
Molecular Formula:
C8H10BrNOS
Molecular Weight:
248.1401
IUPAC Name:
3-bromo-2,6-dimethyl-4-methylsulfanyl-1-oxidopyridin-1-ium
InChI:
InChI=1S/C8H10BrNOS/c1-5-4-7(12-3)8(9)6(2)10(5)11/h4H,1-3H3
InChI Key:
ICAJITRTSRIRLH-UHFFFAOYSA-N
SMILES:
CSc1cc(C)[n+](c(c1Br)C)[O-]
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.967g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.138g/mol
Monoisotopic Mass:
246.967g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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