| SpectraBase Spectrum ID |
JLBb35FfetR |
| Name |
3-Pentanol, 1-(1,3-dithian-2-ylidene)-3-ethyl-2-methyl- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
246.111207675 u |
| Formula |
C12H22OS2 |
| InChI |
InChI=1S/C12H22OS2/c1-4-12(13,5-2)10(3)9-11-14-7-6-8-15-11/h9-10,13H,4-8H2,1-3H3 |
| InChIKey |
YNTHBESSGVKHMQ-UHFFFAOYSA-N |
| Molecular Weight |
246.427 g/mol |
| SMILES |
C1(=CC(C(O)(CC)CC)C)SCCCS1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.962413 |
