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ZINC01107881 (3S)-1-(4-iodophenyl)-3-(4-methylphenyl)sulfanylpyrrolidi

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摘 要:ZINC01107881 (3S)-1-(4-iodophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione,Canonical SMILES: CC1=CC=C(C=C1)SC2CC(=O)N(C2=O)C3=CC=C(C=C3)I,Isomeric SMILES: CC1=CC=C(C=C1)S[C@H]2CC(=O)N(C2=O)C3=CC=C(C=C3)I,InChI: InChI=1/C17H14INO2S/c1-11-2-8-1
[Synonyms]
ZINC01107881
[Structure]
ZINC01107881 (3S)-1-(4-iodophenyl)-3-(4-methylphenyl)sulfanylpyrrolidi

[ Properties Computed from Structure]
Molecular Weight423.26803 [g/mol]
Molecular FormulaC17H14INO2S
XLogP4.2
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count4
Exact Mass422.978992
MonoIsotopic Mass422.978992
Topological Polar Surface Area37.4
Heavy Atom Count22
Formal Charge0
Complexity428
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3S)-1-(4-iodophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
Canonical SMILES: CC1=CC=C(C=C1)SC2CC(=O)N(C2=O)C3=CC=C(C=C3)I
Isomeric SMILES: CC1=CC=C(C=C1)S[C@H]2CC(=O)N(C2=O)C3=CC=C(C=C3)I
InChI: InChI=1/C17H14INO2S/c1-11-2-8-14(9-3-11)22-15-10-16(20)19(17(15)21)13-6-
4-12(18)5-7-13/h2-9,15H,10H2,1H3/t15-/m0/s1

 
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