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(R)-1-(benzo[b]thiophen-5-yl)-3-ethyl-2-methylpentan-3-ol
SpectraBase Compound ID 1De3xweUdra
InChI InChI=1S/C16H22OS/c1-4-16(17,5-2)12(3)10-13-6-7-15-14(11-13)8-9-18-15/h6-9,11-12,17H,4-5,10H2,1-3H3/t12-/m1/s1
InChIKey HWVSXKPGQPCRED-GFCCVEGCSA-N
Mol Weight 262.41 g/mol
Molecular Formula C16H22OS
Exact Mass 262.139137 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 30I5R6OTeR7
Name (R)-1-(benzo[b]thiophen-5-yl)-3-ethyl-2-methylpentan-3-ol
Appearance Colorless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 262.139136501 u
Formula C16H22OS
InChI InChI=1S/C16H22OS/c1-4-16(17,5-2)12(3)10-13-6-7-15-14(11-13)8-9-18-15/h6-9,11-12,17H,4-5,10H2,1-3H3/t12-/m1/s1
InChIKey HWVSXKPGQPCRED-GFCCVEGCSA-N
Instrument Name FINNIGAN MAT 95Q
Ionization Type EI
Literature Reference DOI 10.1002/anie.202214377
Molecular Weight 262.411 g/mol
Optical Rotation [a]D20 = -35.3 (c = 0.76, CHCl3)
Quality 30
Reported Formula C16H22OS
SMILES OC([C@@](CC1=CC2=C(C=C1)SC=C2)(C)[H])(CC)CC
SPLASH splash10-0002-0900000000-6f294298433d8d8b3278
Sample Comments 91% ee
Source of Spectrum ACI-62-SM57-(R)-4g (DOI: 10.1002/anie.202214377)
Wiley ID 1908210