(2R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-phenylsulfanyl-propan-1-one

Systemtic Name: (2R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-phenylsulfanyl-propan-1-one Openeye Name: (2R)-1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-phenylsulfanyl-propan-1-one CAS Name: (2R)-1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-2-(phenylthio)-1-propanone IUPAC Name: (2R)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-2-phenylsulfanylpropan-1-one Traditional Name: (2R)-1-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-2-(phenylthio)propan-1-one Formula: C22H27N2O2S+ MolecularWeight: 383.52698

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3)SC4=CC=CC=C4

Isomeric SMILES

C[C@H](C(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCC3)SC4=CC=CC=C4

InChI

InChI=1S/C22H26N2O2S/c1-17(27-20-5-3-2-4-6-20)22(25)24-12-10-23(11-13-24)16-18-7-8-21-19(15-18)9-14-26-21/h2-8,15,17H,9-14,16H2,1H3/p+1/t17-/m1/s1