![Propanoic acid, 3-[(1-methylethyl)thio]-](/api/spectrum/Al6rBOzxtx0/structure.png?h=300&w=458 "Propanoic acid, 3-[(1-methylethyl)thio]-")
| SpectraBase Compound ID | 4IcNJoV0cxL |
|---|---|
| InChI | InChI=1S/C6H12O2S/c1-5(2)9-4-3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChIKey | BSMZRZIXCAUUCT-UHFFFAOYSA-N |
| Mol Weight | 148.22 g/mol |
| Molecular Formula | C6H12O2S |
| Exact Mass | 148.055801 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Al6rBOzxtx0 |
|---|---|
| Name | Propanoic acid, 3-[(1-methylethyl)thio]- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 148.055800798 u |
| Formula | C6H12O2S |
| InChI | InChI=1S/C6H12O2S/c1-5(2)9-4-3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChIKey | BSMZRZIXCAUUCT-UHFFFAOYSA-N |
| Molecular Weight | 148.220 g/mol |
| SMILES | C(CSC(C)C)C(O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976007 |