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74450-89-8 | Pyridinium,4-(methoxycarbonyl)-1-methyl-2-(methylthio)-, iodide (1:1)
CAS No: 74450-89-8 Catalog No: AG005BFX MDL No:
Product Description
Catalog Number:
AG005BFX
Chemical Name:
Pyridinium,4-(methoxycarbonyl)-1-methyl-2-(methylthio)-, iodide (1:1)
CAS Number:
74450-89-8
Molecular Formula:
C9H12INO2S
Molecular Weight:
325.1665
IUPAC Name:
methyl 1-methyl-2-methylsulfanylpyridin-1-ium-4-carboxylate;iodide
InChI:
InChI=1S/C9H12NO2S.HI/c1-10-5-4-7(9(11)12-2)6-8(10)13-3;/h4-6H,1-3H3;1H/q+1;/p-1
InChI Key:
HWCLOBIHRRMJJW-UHFFFAOYSA-M
SMILES:
COC(=O)c1cc[n+](c(c1)SC)C.[I-]
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.963g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
325.164g/mol
Monoisotopic Mass:
324.963g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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