3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione

Systemtic Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione Openeye Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione CAS Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-5-(methylthio)-1,3,4-thiadiazole-2-thione IUPAC Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione Traditional Name: 3-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5-(methylthio)-1,3,4-thiadiazole-2-thione Formula: C17H23N4O4S4+ MolecularWeight: 475.64892

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC1=NN(C(=S)S1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CSC1=NN(C(=S)S1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C17H22N4O4S4/c1-27-16-18-21(17(26)28-16)12-19-5-7-20(8-6-19)29(22,23)13-3-4-14-15(11-13)25-10-2-9-24-14/h3-4,11H,2,5-10,12H2,1H3/p+1