2-(1,3-benzothiazol-2-yl)-4-oxidanidyl-4-sulfanylidene-butanoate; dicyclohexylazanium

Systemtic Name: 2-(1,3-benzothiazol-2-yl)-4-oxidanidyl-4-sulfanylidene-butanoate; dicyclohexylazanium Openeye Name: 2-(1,3-benzothiazol-2-yl)-4-oxido-4-thioxo-butanoate; dicyclohexylammonium CAS Name: 2-(1,3-benzothiazol-2-yl)-4-oxido-4-sulfanylidenebutanoate; dicyclohexylammonium IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-oxido-4-sulfanylidenebutanoate; dicyclohexylazanium Traditional Name: 2-(1,3-benzothiazol-2-yl)-4-oxido-4-thioxo-butyrate; dicyclohexylammonium Formula: C35H55N3O3S2 MolecularWeight: 629.9595

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)[NH2+]C2CCCCC2.C1CCC(CC1)[NH2+]C2CCCCC2.C1=CC=C2C(=C1)N=C(S2)C(CC(=S)[O-])C(=O)[O-]

Isomeric SMILES

C1CCC(CC1)[NH2+]C2CCCCC2.C1CCC(CC1)[NH2+]C2CCCCC2.C1=CC=C2C(=C1)N=C(S2)C(CC(=S)[O-])C(=O)[O-]

InChI

InChI=1S/2C12H23N.C11H9NO3S2/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;13-9(16)5-6(11(14)15)10-12-7-3-1-2-4-8(7)17-10/h2*11-13H,1-10H2;1-4,6H,5H2,(H,13,16)(H,14,15)