3-(1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanethioate; dioctylazanium

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanethioate; dioctylazanium Openeye Name: 3-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfanyl-butanethioate; dioctylammonium CAS Name: 3-(1,3-benzothiazol-2-yl)-4-mercapto-4-oxobutanethioate; dioctylammonium IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanethioate; dioctylazanium Traditional Name: 3-(1,3-benzothiazol-2-yl)-4-keto-4-mercapto-thiobutyrate; dioctylammonium Formula: C27H44N2O2S3 MolecularWeight: 524.84546

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H35N.C11H9NO2S3/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;13-9(15)5-6(11(14)16)10-12-7-3-1-2-4-8(7)17-10/h17H,3-16H2,1-2H3;1-4,6H,5H2,(H,13,15)(H,14,16)