(1.alpha.,4.alpha.,5.alpha.)-4-Ethoxy-2,4-diphenyl-7-thia-3-azabicyclo[3.3.1]non-2-en-9-one

SpectraBase Compound ID	4DRKqvWPyKd
InChI	InChI=1S/C21H21NO2S/c1-2-24-21(16-11-7-4-8-12-16)18-14-25-13-17(20(18)23)19(22-21)15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-,18-,21-/m0/s1
InChIKey	TXWFDRFCVHJPSL-WFXMLNOXSA-N Google Search
Mol Weight	351.46 g/mol
Molecular Formula	C21H21NO2S
Exact Mass	351.1293 g/mol

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SpectraBase Spectrum ID	7cHAMrwN914
Name	(1.alpha.,4.alpha.,5.alpha.)-4-Ethoxy-2,4-diphenyl-7-thia-3-azabicyclo[3.3.1]non-2-en-9-one
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	351.129300092 u
Formula	C21H21NO2S
InChI	InChI=1S/C21H21NO2S/c1-2-24-21(16-11-7-4-8-12-16)18-14-25-13-17(20(18)23)19(22-21)15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3/t17-,18-,21-/m0/s1
InChIKey	TXWFDRFCVHJPSL-WFXMLNOXSA-N
Molecular Weight	351.464 g/mol
SMILES	[C@]1(N=C(C2=CC=CC=C2)[C@]2(C([C@@]1(CSC2)[H])=O)[H])(C=1C=CC=CC1)OCC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.816269