9-[3-azanyl-2-cyano-1-(4-ethylphenyl)-3-sulfanylidene-propyl]-10-oxidanylidene-7,11-dioxaspiro[5.5]undec-8-en-8-olate

Systemtic Name: 9-[3-azanyl-2-cyano-1-(4-ethylphenyl)-3-sulfanylidene-propyl]-10-oxidanylidene-7,11-dioxaspiro[5.5]undec-8-en-8-olate Openeye Name: 9-[3-amino-2-cyano-1-(4-ethylphenyl)-3-thioxo-propyl]-10-oxo-7,11-dioxaspiro[5.5]undec-8-en-8-olate CAS Name: 9-[3-amino-2-cyano-1-(4-ethylphenyl)-3-sulfanylidenepropyl]-10-oxo-7,11-dioxaspiro[5.5]undec-8-en-8-olate IUPAC Name: 9-[3-amino-2-cyano-1-(4-ethylphenyl)-3-sulfanylidenepropyl]-10-oxo-7,11-dioxaspiro[5.5]undec-8-en-8-olate Traditional Name: 9-[3-amino-2-cyano-1-(4-ethylphenyl)-3-thioxo-propyl]-10-keto-7,11-dioxaspiro[5.5]undec-8-en-8-olate Formula: C21H23N2O4S- MolecularWeight: 399.48332

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(C2=C(OC3(CCCCC3)OC2=O)[O-])C(C#N)C(=S)N

Isomeric SMILES

CCC1=CC=C(C=C1)C(C2=C(OC3(CCCCC3)OC2=O)[O-])C(C#N)C(=S)N

InChI

InChI=1S/C21H24N2O4S/c1-2-13-6-8-14(9-7-13)16(15(12-22)18(23)28)17-19(24)26-21(27-20(17)25)10-4-3-5-11-21/h6-9,15-16,24H,2-5,10-11H2,1H3,(H2,23,28)/p-1