SpectraBase Compound ID | 4hECLjPG0kv |
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InChI | InChI=1S/C12H16O2S/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14) |
InChIKey | CNSIRFRXCIWIFU-UHFFFAOYSA-N |
Mol Weight | 224.32 g/mol |
Molecular Formula | C12H16O2S |
Exact Mass | 224.087101 g/mol |
SpectraBase Spectrum ID | LaPl7OCKGgv |
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Name | 3-Benzylthio-3-methylbutanoic acid |
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/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14) |
InChIKey | CNSIRFRXCIWIFU-UHFFFAOYSA-N |
Molecular Weight | 224.318 g/mol |
SMILES | C(CC(C)(C)SCC=1C=CC=CC1)(=O)O |