2,4-dimethylbenzenesulfonic acid; 6-[10-(4-sulfanylidene-3H-pyridin-6-yl)decyl]-3H-pyridine-4-thione

Systemtic Name: 2,4-dimethylbenzenesulfonic acid; 6-[10-(4-sulfanylidene-3H-pyridin-6-yl)decyl]-3H-pyridine-4-thione Openeye Name: 2,4-dimethylbenzenesulfonic acid; 6-[10-(4-thioxo-3H-pyridin-6-yl)decyl]-3H-pyridine-4-thione CAS Name: 2,4-dimethylbenzenesulfonic acid; 6-[10-(4-sulfanylidene-3H-pyridin-6-yl)decyl]-3H-pyridine-4-thione IUPAC Name: 2,4-dimethylbenzenesulfonic acid; 6-[10-(4-sulfanylidene-3H-pyridin-6-yl)decyl]-3H-pyridine-4-thione Traditional Name: 2,4-dimethylbesylic acid; 6-[10-(4-thioxo-3H-pyridin-6-yl)decyl]-3H-pyridine-4-thione Formula: C28H38N2O3S3 MolecularWeight: 546.80792

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)O)C.C1C=NC(=CC1=S)CCCCCCCCCCC2=CC(=S)CC=N2

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)O)C.C1C=NC(=CC1=S)CCCCCCCCCCC2=CC(=S)CC=N2

InChI

InChI=1S/C20H28N2S2.C8H10O3S/c23-19-11-13-21-17(15-19)9-7-5-3-1-2-4-6-8-10-18-16-20(24)12-14-22-18;1-6-3-4-8(7(2)5-6)12(9,10)11/h13-16H,1-12H2;3-5H,1-2H3,(H,9,10,11)