S-[(1S,3S)-3-[(1R)-2-nitro-1-phenyl-ethyl]-4-oxidanylidene-cyclohexyl] ethanethioate

Systemtic Name: S-[(1S,3S)-3-[(1R)-2-nitro-1-phenyl-ethyl]-4-oxidanylidene-cyclohexyl] ethanethioate Openeye Name: S-[(1S,3S)-3-[(1R)-2-nitro-1-phenyl-ethyl]-4-oxo-cyclohexyl] ethanethioate CAS Name: ethanethioic acid S-[(1S,3S)-3-[(1R)-2-nitro-1-phenylethyl]-4-oxocyclohexyl] ester IUPAC Name: S-[(1S,3S)-3-[(1R)-2-nitro-1-phenylethyl]-4-oxocyclohexyl] ethanethioate Traditional Name: ethanethioic acid S-[(1S,3S)-4-keto-3-[(1R)-2-nitro-1-phenyl-ethyl]cyclohexyl] ester Formula: C16H19NO4S MolecularWeight: 321.39136

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CCC(=O)C(C1)C(C[N+](=O)[O-])C2=CC=CC=C2

Isomeric SMILES

CC(=O)S[C@H]1CCC(=O)[C@@H](C1)[C@@H](C[N+](=O)[O-])C2=CC=CC=C2

InChI

InChI=1S/C16H19NO4S/c1-11(18)22-13-7-8-16(19)14(9-13)15(10-17(20)21)12-5-3-2-4-6-12/h2-6,13-15H,7-10H2,1H3/t13-,14-,15-/m0/s1