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3-Benzylthio-3-methylbutanoic acid

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

3-Benzylthio-3-methylbutanoic acid
SpectraBase Compound ID 4hECLjPG0kv
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

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CtcoOGSFJQN
Name 3-Benzylthio-3-methylbutanoic acid
Comments Computed using SmartSpectra Model v1.42
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
Spectrum/Structure Validation Score (Vapor Phase IR) 0.979954