3-[[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione

Systemtic Name: 3-[[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione Openeye Name: 3-[[4-[4-[(1S)-1-methylpropyl]phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione CAS Name: 3-[[4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-1-piperazin-1-iumyl]methyl]-1,3-benzoxazole-2-thione IUPAC Name: 3-[[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione Traditional Name: 3-[[4-[4-[(1S)-1-methylpropyl]phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1,3-benzoxazole-2-thione Formula: C22H28N3O3S2+ MolecularWeight: 446.60602

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C4=CC=CC=C4OC3=S

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C4=CC=CC=C4OC3=S

InChI

InChI=1S/C22H27N3O3S2/c1-3-17(2)18-8-10-19(11-9-18)30(26,27)24-14-12-23(13-15-24)16-25-20-6-4-5-7-21(20)28-22(25)29/h4-11,17H,3,12-16H2,1-2H3/p+1/t17-/m0/s1