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2-(Tert-butyl)benzenethiol, S-heptafluorobutyryl-

View entire compound with spectra: 1 FTIR

2-(Tert-butyl)benzenethiol, S-heptafluorobutyryl-
SpectraBase Compound ID JgswYzJDUV1
InChI InChI=1S/C14H13F7OS/c1-11(2,3)8-6-4-5-7-9(8)23-10(22)12(15,16)13(17,18)14(19,20)21/h4-7H,1-3H3
InChIKey RWKNLCZBDXDUDR-UHFFFAOYSA-N
Mol Weight 362.31 g/mol
Molecular Formula C14H13F7OS
Exact Mass 362.057533 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8i7GDITvZKr
Name 2-(Tert-butyl)benzenethiol, S-heptafluorobutyryl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 362.057533353 u
Formula C14H13F7OS
InChI InChI=1S/C14H13F7OS/c1-11(2,3)8-6-4-5-7-9(8)23-10(22)12(15,16)13(17,18)14(19,20)21/h4-7H,1-3H3
InChIKey RWKNLCZBDXDUDR-UHFFFAOYSA-N
Molecular Weight 362.306 g/mol
SMILES C(C)(C)(C)C1=C(SC(=O)C(C(C(F)(F)F)(F)F)(F)F)C=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.89047