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2-methoxy-5-methylthiocarbanilic acid, S-butyl ester

View entire compound with spectra: 3 NMR, 1 FTIR, and 1 Raman

2-methoxy-5-methylthiocarbanilic acid, S-butyl ester
SpectraBase Compound ID 8HnPAg8Xibc
InChI InChI=1S/C13H19NO2S/c1-4-5-8-17-13(15)14-11-9-10(2)6-7-12(11)16-3/h6-7,9H,4-5,8H2,1-3H3,(H,14,15)
InChIKey WFYBVGQNYLGFCF-UHFFFAOYSA-N
Mol Weight 253.36 g/mol
Molecular Formula C13H19NO2S
Exact Mass 253.11365 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 3S0zOfs9RDJ
Name 2-Methoxy-5-methylthiocarbanilic acid, S-butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 253.113650028 u
Formula C13H19NO2S
InChI InChI=1S/C13H19NO2S/c1-4-5-8-17-13(15)14-11-9-10(2)6-7-12(11)16-3/h6-7,9H,4-5,8H2,1-3H3,(H,14,15)
InChIKey WFYBVGQNYLGFCF-UHFFFAOYSA-N
Molecular Weight 253.360 g/mol
SMILES N(C1=CC(=CC=C1OC)C)C(SCCCC)=O
Spectrum/Structure Validation Score (Raman) 0.927234