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(1S,3aR,4S,5R,7aS)-1-ethyl-3a,4,5,7a-tetrahydro-5-[(phenylthio)methyl]-4-indancarboxylic acid
SpectraBase Compound ID Lwdibr3Y9Vv
InChI InChI=1S/C19H24O2S/c1-2-13-8-11-17-16(13)10-9-14(18(17)19(20)21)12-22-15-6-4-3-5-7-15/h3-7,9-10,13-14,16-18H,2,8,11-12H2,1H3,(H,20,21)/t13-,14-,16+,17+,18+/m0/s1
InChIKey HPNWMTSYVBLCEI-WSWKGWCUSA-N
Mol Weight 316.46 g/mol
Molecular Formula C19H24O2S
Exact Mass 316.149701 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4GGthuQGIia
Name (1S,3aR,4S,5R,7aS)-1-ethyl-3a,4,5,7a-tetrahydro-5-[(phenylthio)methyl]-4-indancarboxylic acid
CAS Registry Number 95671-28-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C19H24O2S
InChI InChI=1S/C19H24O2S/c1-2-13-8-11-17-16(13)10-9-14(18(17)19(20)21)12-22-15-6-4-3-5-7-15/h3-7,9-10,13-14,16-18H,2,8,11-12H2,1H3,(H,20,21)/t13-,14-,16+,17+,18+/m0/s1
InChIKey HPNWMTSYVBLCEI-WSWKGWCUSA-N
Molecular Weight 316.459 g/mol
SMILES OC([C@]1([C@]2([C@](C=C[C@]1(CSc1ccccc1)[H])([C@@](CC)(CC2)[H])[H])[H])[H])=O
SPLASH splash10-00di-0900000000-6a7472e4f3fb2512c58a
Source of Spectrum J-50-1454-4
Synonyms (1S,3aR,4S,5R,7aS)-1-ethyl-5-[(phenylsulfanyl)methyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylic acid
Wiley ID 1316893