S-[(E)-3-(octylamino)-3-oxidanylidene-prop-1-enyl] 2-methyl-4-nitro-benzenecarbothioate

Systemtic Name: S-[(E)-3-(octylamino)-3-oxidanylidene-prop-1-enyl] 2-methyl-4-nitro-benzenecarbothioate Openeye Name: S-[(E)-3-(octylamino)-3-oxo-prop-1-enyl] 2-methyl-4-nitro-benzenecarbothioate CAS Name: 2-methyl-4-nitrobenzenecarbothioic acid S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] ester IUPAC Name: S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] 2-methyl-4-nitrobenzenecarbothioate Traditional Name: 2-methyl-4-nitro-thiobenzoic acid S-[(E)-3-keto-3-(octylamino)prop-1-enyl] ester Formula: C19H26N2O4S MolecularWeight: 378.48574

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCNC(=O)C=CSC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C

Isomeric SMILES

CCCCCCCCNC(=O)/C=C/SC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C

InChI

InChI=1S/C19H26N2O4S/c1-3-4-5-6-7-8-12-20-18(22)11-13-26-19(23)17-10-9-16(21(24)25)14-15(17)2/h9-11,13-14H,3-8,12H2,1-2H3,(H,20,22)/b13-11+