| SpectraBase Spectrum ID |
5EvNxImM92H |
| Name |
Methyl 11,12-di(methylthio)octadecanoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
390.262622938 u |
| Formula |
C21H42O2S2 |
| InChI |
InChI=1S/C21H42O2S2/c1-5-6-7-13-16-19(24-3)20(25-4)17-14-11-9-8-10-12-15-18-21(22)23-2/h19-20H,5-18H2,1-4H3 |
| InChIKey |
NIEZOQSVLPEKEK-UHFFFAOYSA-N |
| Molecular Weight |
390.685 g/mol |
| SMILES |
C(CCCCCCCCC(C(CCCCCC)SC)SC)C(OC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.905158 |
