| SpectraBase Spectrum ID |
AwtbQe24S8t |
| Name |
11,12-bis(Methylthio)eicosanoic acid, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
418.293923067 u |
| Formula |
C23H46O2S2 |
| InChI |
InChI=1S/C23H46O2S2/c1-5-6-7-8-12-15-18-21(26-3)22(27-4)19-16-13-10-9-11-14-17-20-23(24)25-2/h21-22H,5-20H2,1-4H3 |
| InChIKey |
AMYUUAUMYVWBFA-UHFFFAOYSA-N |
| Molecular Weight |
418.739 g/mol |
| SMILES |
COC(=O)CCCCCCCCCC(SC)C(SC)CCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.871965 |
