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ethyl 3-(6-methylpyridin-3-yl)sulfanyl-3-phenylprop-2-enoate,Canonica

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摘 要: ethyl 3-(6-methylpyridin-3-yl)sulfanyl-3-phenylprop-2-enoate,Canonical SMILES: CCOC(=O)C=C(C1=CC=CC=C1)SC2=CN=C(C=C2)C,InChI: InChI=1/C17H17NO2S/c1-3-20-17(19)11-16(14-7-5-4-6-8-14)21-15-10-9-13(2),18-12-15/h4-12H,3H2,1-2H3,Molecular Weight299.38738
[Synonyms]

[Structure]
 ethyl 3-(6-methylpyridin-3-yl)sulfanyl-3-phenylprop-2-enoate,Canonica

[ Properties Computed from Structure]
Molecular Weight299.38738 [g/mol]
Molecular FormulaC17H17NO2S
XLogP3.8
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count6
Exact Mass299.097999
MonoIsotopic Mass299.097999
Topological Polar Surface Area39.2
Heavy Atom Count21
Formal Charge0
Complexity364
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl 3-(6-methylpyridin-3-yl)sulfanyl-3-phenylprop-2-enoate
Canonical SMILES: CCOC(=O)C=C(C1=CC=CC=C1)SC2=CN=C(C=C2)C
InChI: InChI=1/C17H17NO2S/c1-3-20-17(19)11-16(14-7-5-4-6-8-14)21-15-10-9-13(2)
18-12-15/h4-12H,3H2,1-2H3

 
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