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

Systemtic Name: S-[(E)-3-(octylamino)-3-oxidanylidene-prop-1-enyl] 4-chloranyl-3-nitro-benzenecarbothioate Openeye Name: S-[(E)-3-(octylamino)-3-oxo-prop-1-enyl] 4-chloro-3-nitro-benzenecarbothioate CAS Name: 4-chloro-3-nitrobenzenecarbothioic acid S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] ester IUPAC Name: S-[(E)-3-(octylamino)-3-oxoprop-1-enyl] 4-chloro-3-nitrobenzenecarbothioate Traditional Name: 4-chloro-3-nitro-thiobenzoic acid S-[(E)-3-keto-3-(octylamino)prop-1-enyl] ester Formula: C18H23ClN2O4S MolecularWeight: 398.90422

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H23ClN2O4S/c1-2-3-4-5-6-7-11-20-17(22)10-12-26-18(23)14-8-9-15(19)16(13-14)21(24)25/h8-10,12-13H,2-7,11H2,1H3,(H,20,22)/b12-10+