SpectraBase Spectrum ID |
CabmKNT65hc |
Name |
2-Isopropylbenzenethiol, S-heptafluorobutyryl- |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
348.041883288 u |
Formula |
C13H11F7OS |
InChI |
InChI=1S/C13H11F7OS/c1-7(2)8-5-3-4-6-9(8)22-10(21)11(14,15)12(16,17)13(18,19)20/h3-7H,1-2H3 |
InChIKey |
NWQRHNUZSFPNSZ-UHFFFAOYSA-N |
Molecular Weight |
348.279 g/mol |
SMILES |
C1(=CC=CC=C1SC(=O)C(C(C(F)(F)F)(F)F)(F)F)C(C)C |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.891356 |