2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]benzoic acid

Systemtic Name: 2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]benzoic acid Openeye Name: 2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]benzoic acid CAS Name: 2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]benzoic acid IUPAC Name: 2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]benzoic acid Traditional Name: 2-[5-(ethoxymethyl)-5-methyl-3,4-dihydro-2H-1-benzothiepin-8-yl]benzoic acid Formula: C21H24O3S MolecularWeight: 356.47846

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Descriptors Computed from Structure

Canonical SMILES:

CCOCC1(CCCSC2=C1C=CC(=C2)C3=CC=CC=C3C(=O)O)C

Isomeric SMILES

CCOCC1(CCCSC2=C1C=CC(=C2)C3=CC=CC=C3C(=O)O)C

InChI

InChI=1S/C21H24O3S/c1-3-24-14-21(2)11-6-12-25-19-13-15(9-10-18(19)21)16-7-4-5-8-17(16)20(22)23/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,22,23)