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methyl 3-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxylate,Canonical

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摘 要: methyl 3-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxylate,Canonical SMILES: COC(=O)C1=CON=C1C2=CC=C(C=C2)SC,InChI: InChI=1/C12H11NO3S/c1-15-12(14)10-7-16-13-11(10)8-3-5-9(17-2)6-4-8/h3-,7H,1-2H3,Molecular Weight249.28564 [g/mol]Molecular FormulaC1
[Synonyms]

[Structure]
 methyl 3-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxylate,Canonical

[ Properties Computed from Structure]
Molecular Weight249.28564 [g/mol]
Molecular FormulaC12H11NO3S
XLogP3.2
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass249.045964
MonoIsotopic Mass249.045964
Topological Polar Surface Area52.3
Heavy Atom Count17
Formal Charge0
Complexity267
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl 3-(4-methylsulfanylphenyl)-1,2-oxazole-4-carboxylate
Canonical SMILES: COC(=O)C1=CON=C1C2=CC=C(C=C2)SC
InChI: InChI=1/C12H11NO3S/c1-15-12(14)10-7-16-13-11(10)8-3-5-9(17-2)6-4-8/h3-
7H,1-2H3

 
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