S-[2-methanoyl-4-nitro-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenyl] N,N-dimethylcarbamothioate

Systemtic Name: S-[2-methanoyl-4-nitro-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenyl] N,N-dimethylcarbamothioate Openeye Name: S-[2-formyl-4-nitro-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenyl] N,N-dimethylcarbamothioate CAS Name: N,N-dimethylcarbamothioic acid S-[2-formyl-4-nitro-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenyl] ester IUPAC Name: S-[2-formyl-4-nitro-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenyl] N,N-dimethylcarbamothioate Traditional Name: N,N-dimethylthiocarbamic acid S-[2-formyl-4-nitro-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenyl] ester Formula: C21H31N3O8S MolecularWeight: 485.55114

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)SC1=C(C=C(C=C1C=O)[N+](=O)[O-])CN2CCOCCOCCOCCOCC2

Isomeric SMILES

CN(C)C(=O)SC1=C(C=C(C=C1C=O)[N+](=O)[O-])CN2CCOCCOCCOCCOCC2

InChI

InChI=1S/C21H31N3O8S/c1-22(2)21(26)33-20-17(13-19(24(27)28)14-18(20)16-25)15-23-3-5-29-7-9-31-11-12-32-10-8-30-6-4-23/h13-14,16H,3-12,15H2,1-2H3