S-[(E)-3-(octylamino)-3-oxidanylidene-prop-1-enyl] 2,5-dinitrobenzenecarbothioate

Systemtic Name: S-[(E)-3-(octylamino)-3-oxidanylidene-prop-1-enyl] 2,5-dinitrobenzenecarbothioate Openeye Name: S-[(E)-3-(octylamino)-3-oxo-prop-1-enyl] 2,5-dinitrobenzenecarbothioate CAS Name: 2,5-dinitrobenzenecarbothioic acid S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] ester IUPAC Name: S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] 2,5-dinitrobenzenecarbothioate Traditional Name: 2,5-dinitrothiobenzoic acid S-[(E)-3-keto-3-(octylamino)prop-1-enyl] ester Formula: C18H23N3O6S MolecularWeight: 409.45672

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H23N3O6S/c1-2-3-4-5-6-7-11-19-17(22)10-12-28-18(23)15-13-14(20(24)25)8-9-16(15)21(26)27/h8-10,12-13H,2-7,11H2,1H3,(H,19,22)/b12-10+