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3-Phenylthiopropionic acid, S-phenyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 MS (GC)

3-Phenylthiopropionic acid, S-phenyl ester
SpectraBase Compound ID IvSjXprK51u
InChI InChI=1S/C15H14OS/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKey OHMMFCQYKLBWSI-UHFFFAOYSA-N
Mol Weight 242.34 g/mol
Molecular Formula C15H14OS
Exact Mass 242.076536 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 82iZKGDdPlB
Name 3-Phenylthiopropionic acid, S-phenyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 242.076536244 u
Formula C15H14OS
InChI InChI=1S/C15H14OS/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKey OHMMFCQYKLBWSI-UHFFFAOYSA-N
Molecular Weight 242.336 g/mol
SMILES C1=CC=CC(=C1)SC(=O)CCC1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.892508