![3-[(4-Methylphenyl)sulfanyl]propanoic acid ethyl ester](/api/spectrum/7Hm5JKQnXu3/structure.png?h=300&w=458 "3-[(4-Methylphenyl)sulfanyl]propanoic acid ethyl ester")
| SpectraBase Compound ID | 9pfFxTMRZCu |
|---|---|
| InChI | InChI=1S/C12H16O2S/c1-3-14-12(13)8-9-15-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3 |
| InChIKey | JHQSBVMORQJICP-UHFFFAOYSA-N |
| Mol Weight | 224.32 g/mol |
| Molecular Formula | C12H16O2S |
| Exact Mass | 224.087101 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7Hm5JKQnXu3 |
|---|---|
| Name | 3-[(4-Methylphenyl)sulfanyl]propanoic acid ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 224.087100927 u |
| Formula | C12H16O2S |
| InChI | InChI=1S/C12H16O2S/c1-3-14-12(13)8-9-15-11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3 |
| InChIKey | JHQSBVMORQJICP-UHFFFAOYSA-N |
| Molecular Weight | 224.318 g/mol |
| SMILES | C=1C=C(SCCC(OCC)=O)C=CC1C |