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

Systemtic Name: S-[(E)-3-(octylamino)-3-oxidanylidene-prop-1-enyl] 3-methoxy-2-nitro-benzenecarbothioate Openeye Name: S-[(E)-3-(octylamino)-3-oxo-prop-1-enyl] 3-methoxy-2-nitro-benzenecarbothioate CAS Name: 3-methoxy-2-nitrobenzenecarbothioic acid S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] ester IUPAC Name: S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] 3-methoxy-2-nitrobenzenecarbothioate Traditional Name: 3-methoxy-2-nitro-thiobenzoic acid S-[(E)-3-keto-3-(octylamino)prop-1-enyl] ester Formula: C19H26N2O5S MolecularWeight: 394.48514

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H26N2O5S/c1-3-4-5-6-7-8-13-20-17(22)12-14-27-19(23)15-10-9-11-16(26-2)18(15)21(24)25/h9-12,14H,3-8,13H2,1-2H3,(H,20,22)/b14-12+