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

*Links on SpectraBase are not permalinks.

4-Methylbenzyl mercaptan, S-heptafluorobutyryl-

View entire compound with spectra: 1 FTIR

4-Methylbenzyl mercaptan, S-heptafluorobutyryl-
SpectraBase Compound ID DI9vTQ6okZk
InChI InChI=1S/C12H9F7OS/c1-7-2-4-8(5-3-7)6-21-9(20)10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3
InChIKey MIAAESAOCJIJAX-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

View the Full Spectrum for FREE!

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

SpectraBase Spectrum ID 5RWQnSrUVsa
Name 4-Methylbenzyl mercaptan, 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/c1-7-2-4-8(5-3-7)6-21-9(20)10(13,14)11(15,16)12(17,18)19/h2-5H,6H2,1H3
InChIKey MIAAESAOCJIJAX-UHFFFAOYSA-N
Molecular Weight 334.252 g/mol
SMILES C(SC(=O)C(C(C(F)(F)F)(F)F)(F)F)C1=CC=C(C=C1)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.904368