2-methyl-5-[[3-methyl-1,1-bis(oxidanylidene)thiolan-3-yl]carbamothioylamino]benzene-1,3-disulfonate

Systemtic Name: 2-methyl-5-[[3-methyl-1,1-bis(oxidanylidene)thiolan-3-yl]carbamothioylamino]benzene-1,3-disulfonate Openeye Name: 2-methyl-5-[(3-methyl-1,1-dioxo-thiolan-3-yl)carbamothioylamino]benzene-1,3-disulfonate CAS Name: 2-methyl-5-[[[(3-methyl-1,1-dioxo-3-thiolanyl)amino]-sulfanylidenemethyl]amino]benzene-1,3-disulfonate IUPAC Name: 2-methyl-5-[(3-methyl-1,1-dioxothiolan-3-yl)carbamothioylamino]benzene-1,3-disulfonate Traditional Name: 5-[(1,1-diketo-3-methyl-thiolan-3-yl)thiocarbamoylamino]-2-methyl-benzene-1,3-disulfonate Formula: C13H16N2O8S4-2 MolecularWeight: 456.53474

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1S(=O)(=O)[O-])NC(=S)NC2(CCS(=O)(=O)C2)C)S(=O)(=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1S(=O)(=O)[O-])NC(=S)NC2(CCS(=O)(=O)C2)C)S(=O)(=O)[O-]

InChI

InChI=1S/C13H18N2O8S4/c1-8-10(26(18,19)20)5-9(6-11(8)27(21,22)23)14-12(24)15-13(2)3-4-25(16,17)7-13/h5-6H,3-4,7H2,1-2H3,(H2,14,15,24)(H,18,19,20)(H,21,22,23)/p-2