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3,4-Dimethylthiophenol, S-heptafluorobutyryl-

View entire compound with spectra: 1 FTIR

3,4-Dimethylthiophenol, S-heptafluorobutyryl-
SpectraBase Compound ID 77OgnlZM2wi
InChI InChI=1S/C12H9F7OS/c1-6-3-4-8(5-7(6)2)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKey HDEMURCQLUJZBE-UHFFFAOYSA-N
Mol Weight 334.25 g/mol
Molecular Formula C12H9F7OS
Exact Mass 334.026233 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HL02d1xJBO5
Name 3,4-Dimethylthiophenol, S-heptafluorobutyryl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 334.026233224 u
Formula C12H9F7OS
InChI InChI=1S/C12H9F7OS/c1-6-3-4-8(5-7(6)2)21-9(20)10(13,14)11(15,16)12(17,18)19/h3-5H,1-2H3
InChIKey HDEMURCQLUJZBE-UHFFFAOYSA-N
Molecular Weight 334.252 g/mol
SMILES C1(SC(=O)C(C(C(F)(F)F)(F)F)(F)F)=CC(=C(C=C1)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.91711