![Propanoic acid, 3-[(2-hydroxyethyl)thio]-2-methyl-, methyl ester](/api/spectrum/5LCiffdDqfh/structure.png?h=300&w=458 "Propanoic acid, 3-[(2-hydroxyethyl)thio]-2-methyl-, methyl ester")
| SpectraBase Compound ID | IRyNhMiMJto |
|---|---|
| InChI | InChI=1S/C7H14O3S/c1-6(7(9)10-2)5-11-4-3-8/h6,8H,3-5H2,1-2H3 |
| InChIKey | XAFXZVSBSOVWPK-UHFFFAOYSA-N |
| Mol Weight | 178.25 g/mol |
| Molecular Formula | C7H14O3S |
| Exact Mass | 178.066365 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5LCiffdDqfh |
|---|---|
| Name | Propanoic acid, 3-[(2-hydroxyethyl)thio]-2-methyl-, methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.066365482 u |
| Formula | C7H14O3S |
| InChI | InChI=1S/C7H14O3S/c1-6(7(9)10-2)5-11-4-3-8/h6,8H,3-5H2,1-2H3 |
| InChIKey | XAFXZVSBSOVWPK-UHFFFAOYSA-N |
| Molecular Weight | 178.246 g/mol |
| SMILES | C(CSCC(C(OC)=O)C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.855206 |