[(3S)-1-(2,2-dimethylpropyl)piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone

Systemtic Name: [(3S)-1-(2,2-dimethylpropyl)piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Openeye Name: [(3S)-1-(2,2-dimethylpropyl)piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone CAS Name: [(3S)-1-(2,2-dimethylpropyl)-3-piperidin-1-iumyl]-[2-(methylthio)phenyl]methanone IUPAC Name: [(3S)-1-(2,2-dimethylpropyl)piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Traditional Name: [2-(methylthio)phenyl]-[(3S)-1-neopentylpiperidin-1-ium-3-yl]methanone Formula: C18H28NOS+ MolecularWeight: 306.48602

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C[NH+]1CCCC(C1)C(=O)C2=CC=CC=C2SC

Isomeric SMILES

CC(C)(C)C[NH+]1CCC[C@@H](C1)C(=O)C2=CC=CC=C2SC

InChI

InChI=1S/C18H27NOS/c1-18(2,3)13-19-11-7-8-14(12-19)17(20)15-9-5-6-10-16(15)21-4/h5-6,9-10,14H,7-8,11-13H2,1-4H3/p+1/t14-/m0/s1