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2-[(4-Chlorophenyl)sulfanyl]butanoic acid

View entire compound with spectra: 1 NMR, and 1 FTIR

2-[(4-Chlorophenyl)sulfanyl]butanoic acid
SpectraBase Compound ID 1fNfQPWI6gF
InChI InChI=1S/C10H11ClO2S/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey LMJJRALBSPNZLX-UHFFFAOYSA-N
Mol Weight 230.71 g/mol
Molecular Formula C10H11ClO2S
Exact Mass 230.016828 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 1gmsLZJYMJJ
Name 2-[(4-Chlorophenyl)sulfanyl]butanoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 230.016828466 u
Formula C10H11ClO2S
InChI InChI=1S/C10H11ClO2S/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)
InChIKey LMJJRALBSPNZLX-UHFFFAOYSA-N
Molecular Weight 230.709 g/mol
SMILES C(SC1=CC=C(C=C1)Cl)(CC)C(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.923047