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2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,,5-dimethylc

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摘 要: 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,,5-dimethylcyclohexane-1,3-dione,Canonical SMILES: CC1(CC(=O)C(C(=O)C1)SC2=NN=C(O2)C3=CC=C(C=C3)O)C,InChI: InChI=1/C16H16N2O4S/c1-16(2)7-11(20)13(12(21)8-16)23-15-18-17-14(22-15),9-3-5-10(19)6
[Synonyms]

[Structure]
 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,,5-dimethylc

[ Properties Computed from Structure]
Molecular Weight332.37424 [g/mol]
Molecular FormulaC16H16N2O4S
XLogP3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count3
Tautomer Count15
Exact Mass332.083078
MonoIsotopic Mass332.083078
Topological Polar Surface Area93.3
Heavy Atom Count23
Formal Charge0
Complexity457
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: 2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-5,
5-dimethylcyclohexane-1,3-dione
Canonical SMILES: CC1(CC(=O)C(C(=O)C1)SC2=NN=C(O2)C3=CC=C(C=C3)O)C
InChI: InChI=1/C16H16N2O4S/c1-16(2)7-11(20)13(12(21)8-16)23-15-18-17-14(22-15)
9-3-5-10(19)6-4-9/h3-6,13,19H,7-8H2,1-2H3

 
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