4-chloranylbenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenyl-propan-2-ol

Systemtic Name: 4-chloranylbenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenyl-propan-2-ol Openeye Name: 4-chlorobenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenyl-propan-2-ol CAS Name: 4-chlorobenzenethiolate; 1-(1-ethyl-1-piperazin-1-iumyl)-1-phenyl-2-propanol IUPAC Name: 4-chlorobenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenylpropan-2-ol Traditional Name: 4-chlorobenzenethiolate; 1-(1-ethylpiperazin-1-ium-1-yl)-1-phenyl-propan-2-ol Formula: C21H29ClN2OS MolecularWeight: 392.98576

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1(CCNCC1)C(C2=CC=CC=C2)C(C)O.C1=CC(=CC=C1[S-])Cl

Isomeric SMILES

CC[N+]1(CCNCC1)C(C2=CC=CC=C2)C(C)O.C1=CC(=CC=C1[S-])Cl

InChI

InChI=1S/C15H25N2O.C6H5ClS/c1-3-17(11-9-16-10-12-17)15(13(2)18)14-7-5-4-6-8-14;7-5-1-3-6(8)4-2-5/h4-8,13,15-16,18H,3,9-12H2,1-2H3;1-4,8H/q+1;/p-1