| SpectraBase Spectrum ID |
3XLnkh4xvJ2 |
| Name |
(S)-Methyl 4-(methylsulfinylmethyl)benzoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
212.050715417 u |
| Formula |
C10H12O3S |
| InChI |
InChI=1S/C10H12O3S/c1-13-10(11)9-5-3-8(4-6-9)7-14(2)12/h3-6H,7H2,1-2H3 |
| InChIKey |
VSHMTIZCAHSHNT-UHFFFAOYSA-N |
| Molecular Weight |
212.263 g/mol |
| SMILES |
C(C1=CC=C(C[S@@](=O)C)C=C1)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.846843 |
