![Acetic acid, (acetonylthio)-, methyl ester; acetic acid, [(2-oxopropyl)thio]-, methyl ester; methyl 5-oxo-3-thiahexanoate](/api/spectrum/EYKnAkbxqNs/structure.png?h=300&w=458 "Acetic acid, (acetonylthio)-, methyl ester; acetic acid, [(2-oxopropyl)thio]-, methyl ester; methyl 5-oxo-3-thiahexanoate")
| SpectraBase Compound ID | 7P4j6Q5jLja |
|---|---|
| InChI | InChI=1S/C6H10O3S/c1-5(7)3-10-4-6(8)9-2/h3-4H2,1-2H3 |
| InChIKey | BMYZBKVJSRJYEY-UHFFFAOYSA-N |
| Mol Weight | 162.2 g/mol |
| Molecular Formula | C6H10O3S |
| Exact Mass | 162.035065 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EYKnAkbxqNs |
|---|---|
| Name | Acetic acid, (acetonylthio)-, methyl ester; acetic acid, [(2-oxopropyl)thio]-, methyl ester; methyl 5-oxo-3-thiahexanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 162.035065353 u |
| Formula | C6H10O3S |
| InChI | InChI=1S/C6H10O3S/c1-5(7)3-10-4-6(8)9-2/h3-4H2,1-2H3 |
| InChIKey | BMYZBKVJSRJYEY-UHFFFAOYSA-N |
| Molecular Weight | 162.203 g/mol |
| SMILES | CC(CSCC(OC)=O)=O |