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N-Phenyl-N-isopropyl-S-acetylthioacetamide

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

N-Phenyl-N-isopropyl-S-acetylthioacetamide
SpectraBase Compound ID jxIpa9m2m1
InChI InChI=1S/C13H17NO2S/c1-10(2)14(12-7-5-4-6-8-12)13(16)9-17-11(3)15/h4-8,10H,9H2,1-3H3
InChIKey LQGXKHUPUPQWLN-UHFFFAOYSA-N
Mol Weight 251.34 g/mol
Molecular Formula C13H17NO2S
Exact Mass 251.098 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BUPVAiGPLoV
Name N-Phenyl-N-isopropyl-S-acetylthioacetamide
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 251.097999963 u
Formula C13H17NO2S
InChI InChI=1S/C13H17NO2S/c1-10(2)14(12-7-5-4-6-8-12)13(16)9-17-11(3)15/h4-8,10H,9H2,1-3H3
InChIKey LQGXKHUPUPQWLN-UHFFFAOYSA-N
Molecular Weight 251.344 g/mol
SMILES C(N(C=1C=CC=CC1)C(C)C)(CSC(=O)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.895413