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3-Fluorobenzyl mercaptan, S-trimethylacetyl-

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

3-Fluorobenzyl mercaptan, S-trimethylacetyl-
SpectraBase Compound ID COoIAnnWXot
InChI InChI=1S/C12H15FOS/c1-12(2,3)11(14)15-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3
InChIKey ZVWZYRBNWZTUTM-UHFFFAOYSA-N
Mol Weight 226.31 g/mol
Molecular Formula C12H15FOS
Exact Mass 226.082764 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Gxv8ewmfXGR
Name 3-Fluorobenzyl mercaptan, S-trimethylacetyl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.082764439 u
Formula C12H15FOS
InChI InChI=1S/C12H15FOS/c1-12(2,3)11(14)15-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3
InChIKey ZVWZYRBNWZTUTM-UHFFFAOYSA-N
Molecular Weight 226.309 g/mol
SMILES C1(F)=CC(=CC=C1)CSC(C(C)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.828748