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4-methylbenzenecarbothioic acid S-octyl ester

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

4-methylbenzenecarbothioic acid S-octyl ester
SpectraBase Compound ID 2DOE3nPxqoq
InChI InChI=1S/C16H24OS/c1-3-4-5-6-7-8-13-18-16(17)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3
InChIKey GZLJGWCVCMSLEE-UHFFFAOYSA-N
Mol Weight 264.43 g/mol
Molecular Formula C16H24OS
Exact Mass 264.154787 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7c9iXs5F8bv
Name 4-Methylbenzenecarbothioic acid S-octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 264.154786566 u
Formula C16H24OS
InChI InChI=1S/C16H24OS/c1-3-4-5-6-7-8-13-18-16(17)15-11-9-14(2)10-12-15/h9-12H,3-8,13H2,1-2H3
InChIKey GZLJGWCVCMSLEE-UHFFFAOYSA-N
Molecular Weight 264.427 g/mol
SMILES C(C1=CC=C(C=C1)C)(=O)SCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.822304