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5-Tert-butyl-3-(mercaptomethyl)-2-thiophenecarboxylic acid, methyl ester, S-ester with o-ethyl S-propyl phosphorodithiaote

View entire compound with spectra: 2 NMR, and 1 FTIR

5-Tert-butyl-3-(mercaptomethyl)-2-thiophenecarboxylic acid, methyl ester, S-ester with o-ethyl S-propyl phosphorodithiaote
SpectraBase Compound ID 8oY93YoJeeA
InChI InChI=1S/C16H27O4PS3/c1-7-9-22-21(18,20-8-2)23-11-12-10-13(16(3,4)5)24-14(12)15(17)19-6/h10H,7-9,11H2,1-6H3
InChIKey QZPLSWAFPRMBIJ-UHFFFAOYSA-N
Mol Weight 410.54 g/mol
Molecular Formula C16H27O4PS3
Exact Mass 410.08091 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AYRXx7m0hmx
Name 5-Tert-butyl-3-(mercaptomethyl)-2-thiophenecarboxylic acid, methyl ester, S-ester with o-ethyl S-propyl phosphorodithiaote
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.080909865 u
Formula C16H27O4PS3
InChI InChI=1S/C16H27O4PS3/c1-7-9-22-21(18,20-8-2)23-11-12-10-13(16(3,4)5)24-14(12)15(17)19-6/h10H,7-9,11H2,1-6H3
InChIKey QZPLSWAFPRMBIJ-UHFFFAOYSA-N
Molecular Weight 410.542 g/mol
SMILES C1=C(SC(=C1CSP(=O)(OCC)SCCC)C(=O)OC)C(C)(C)C