| SpectraBase Spectrum ID |
2H4xc5VKTNj |
| Name |
2-(Trifluoromethyl)benzyl mercaptan, S-heptafluorobutyryl- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
387.997967616 u |
| Formula |
C12H6F10OS |
| InChI |
InChI=1S/C12H6F10OS/c13-9(14,11(18,19)12(20,21)22)8(23)24-5-6-3-1-2-4-7(6)10(15,16)17/h1-4H,5H2 |
| InChIKey |
QBUIPSOKNWVNDN-UHFFFAOYSA-N |
| Molecular Weight |
388.223 g/mol |
| SMILES |
C(F)(F)(F)C1=C(C=CC=C1)CSC(=O)C(C(C(F)(F)F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.951327 |
