| SpectraBase Compound ID | DrO5nsyvQB8 |
|---|---|
| InChI | InChI=1S/C12H17NO3S/c1-4-7-17-12(14)13-10-8-9(15-2)5-6-11(10)16-3/h5-6,8H,4,7H2,1-3H3,(H,13,14) |
| InChIKey | OHQBATZOJVSXEA-UHFFFAOYSA-N |
| Mol Weight | 255.33 g/mol |
| Molecular Formula | C12H17NO3S |
| Exact Mass | 255.092915 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3VNwtMO2SLf |
|---|---|
| Name | 2,5-Dimethoxythiocarbanilic acid, S-propyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 255.092914582 u |
| Formula | C12H17NO3S |
| InChI | InChI=1S/C12H17NO3S/c1-4-7-17-12(14)13-10-8-9(15-2)5-6-11(10)16-3/h5-6,8H,4,7H2,1-3H3,(H,13,14) |
| InChIKey | OHQBATZOJVSXEA-UHFFFAOYSA-N |
| SMILES | C(SC(NC1=CC(=CC=C1OC)OC)=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.850939 |