For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

2-(Acetylsulfanylmethyl)-3-phenyl-propanoic acid

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

2-(Acetylsulfanylmethyl)-3-phenyl-propanoic acid
SpectraBase Compound ID 8uQkSbMLdZR
InChI InChI=1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)
InChIKey BCAAXVOKLXDSPD-UHFFFAOYSA-N
Mol Weight 238.3 g/mol
Molecular Formula C12H14O3S
Exact Mass 238.066365 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

Subscribe to view the full spectrum.

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 4cSTxNpjZXn
Name 2-(Acetylsulfanylmethyl)-3-phenyl-propanoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 238.066365482 u
Formula C12H14O3S
InChI InChI=1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)
InChIKey BCAAXVOKLXDSPD-UHFFFAOYSA-N
Molecular Weight 238.301 g/mol
SMILES C(C(CSC(=O)C)CC=1C=CC=CC1)(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.925881