| SpectraBase Spectrum ID |
I5sqyFoWiDw |
| Name |
(Methylthio)methanethioic acid o-(1-ethyl-3-phenyl-propyl) ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
254.079907547 u |
| Formula |
C13H18OS2 |
| InChI |
InChI=1S/C13H18OS2/c1-3-12(14-13(15)16-2)10-9-11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3 |
| InChIKey |
YADNVVSSHJBBOE-UHFFFAOYSA-N |
| Molecular Weight |
254.406 g/mol |
| SMILES |
C(=S)(OC(CCC1=CC=CC=C1)CC)SC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.942469 |
