ethyl 4-[5-(furan-2-ylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoate

Systemtic Name: ethyl 4-[5-(furan-2-ylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoate Openeye Name: ethyl 4-[5-(2-furylmethyl)-2-thioxo-1,3,5-triazinan-5-ium-1-yl]benzoate CAS Name: 4-[5-(2-furanylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[5-(furan-2-ylmethyl)-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl]benzoate Traditional Name: 4-[5-(2-furfuryl)-2-thioxo-1,3,5-triazinan-5-ium-1-yl]benzoic acid ethyl ester Formula: C17H20N3O3S+ MolecularWeight: 346.424

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)N2C[NH+](CNC2=S)CC3=CC=CO3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)N2C[NH+](CNC2=S)CC3=CC=CO3

InChI

InChI=1S/C17H19N3O3S/c1-2-22-16(21)13-5-7-14(8-6-13)20-12-19(11-18-17(20)24)10-15-4-3-9-23-15/h3-9H,2,10-12H2,1H3,(H,18,24)/p+1