| SpectraBase Spectrum ID |
BYBLVIT4ppZ |
| Name |
o-(Hexadecylthio)benzoic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
378.259251636 u |
| Formula |
C23H38O2S |
| InChI |
InChI=1S/C23H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-26-22-19-16-15-18-21(22)23(24)25/h15-16,18-19H,2-14,17,20H2,1H3,(H,24,25) |
| InChIKey |
BRIKRLUEFVZEQK-UHFFFAOYSA-N |
| Molecular Weight |
378.615 g/mol |
| SMILES |
OC(C=1C(=CC=CC1)SCCCCCCCCCCCCCCCC)=O |
| Spectrum/Structure Validation Score (Raman) |
0.894826 |
