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3-Ethyl-4-phenylsulfanylmethylcyclopentane-1,1-dicarboxylic acid diethyl ester

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

3-Ethyl-4-phenylsulfanylmethylcyclopentane-1,1-dicarboxylic acid diethyl ester
SpectraBase Compound ID 3gg4gsyRHMr
InChI InChI=1S/C20H28O4S/c1-4-15-12-20(18(21)23-5-2,19(22)24-6-3)13-16(15)14-25-17-10-8-7-9-11-17/h7-11,15-16H,4-6,12-14H2,1-3H3
InChIKey DEGXYBXRTJNXJP-UHFFFAOYSA-N
Mol Weight 364.5 g/mol
Molecular Formula C20H28O4S
Exact Mass 364.170831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Inyntd4oRzG
Name 3-Ethyl-4-phenylsulfanylmethylcyclopentane-1,1-dicarboxylic acid diethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 364.170830552 u
Formula C20H28O4S
InChI InChI=1S/C20H28O4S/c1-4-15-12-20(18(21)23-5-2,19(22)24-6-3)13-16(15)14-25-17-10-8-7-9-11-17/h7-11,15-16H,4-6,12-14H2,1-3H3
InChIKey DEGXYBXRTJNXJP-UHFFFAOYSA-N
Molecular Weight 364.500 g/mol
SMILES C1(CC(C(C1)CSC=1C=CC=CC1)CC)(C(=O)OCC)C(=O)OCC