Diethyl [3-[phenoxyethylmercapto]4-butylanilinomethylene]malonate

SpectraBase Compound ID	DtnHllpihPj
InChI	InChI=1S/C26H33NO5S/c1-4-7-11-20-14-15-21(27-19-23(25(28)30-5-2)26(29)31-6-3)18-24(20)33-17-16-32-22-12-9-8-10-13-22/h8-10,12-15,18-19,27H,4-7,11,16-17H2,1-3H3
InChIKey	UFCAOEHYESCGAU-UHFFFAOYSA-N Google Search
Mol Weight	471.6 g/mol
Molecular Formula	C26H33NO5S
Exact Mass	471.207944 g/mol

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SpectraBase Spectrum ID	9xiU375sWAV
Name	Diethyl [3-[phenoxyethylmercapto]4-butylanilinomethylene]malonate
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	471.207944336 u
Formula	C26H33NO5S
InChI	InChI=1S/C26H33NO5S/c1-4-7-11-20-14-15-21(27-19-23(25(28)30-5-2)26(29)31-6-3)18-24(20)33-17-16-32-22-12-9-8-10-13-22/h8-10,12-15,18-19,27H,4-7,11,16-17H2,1-3H3
InChIKey	UFCAOEHYESCGAU-UHFFFAOYSA-N
Molecular Weight	471.612 g/mol
SMILES	C1=C(C=CC=C1)OCCSC1=C(C=CC(=C1)NC=C(C(OCC)=O)C(OCC)=O)CCCC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.901293