| SpectraBase Spectrum ID |
HALsF5rjoAJ |
| Name |
2-Phenylthio-1,4-butanedicarboxylic acid dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
254.061280101 u |
| Formula |
C12H14O4S |
| InChI |
InChI=1S/C12H14O4S/c1-15-11(13)8-10(12(14)16-2)17-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3 |
| InChIKey |
DUXDHXOTAWOLFK-UHFFFAOYSA-N |
| Molecular Weight |
254.300 g/mol |
| SMILES |
C(C(C(OC)=O)SC1=CC=CC=C1)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.930456 |
