S-[3-[1,3-benzodioxol-5-yl(isocyanato)methyl]-4-methyl-naphthalen-2-yl] ethanethioate

Systemtic Name: S-[3-[1,3-benzodioxol-5-yl(isocyanato)methyl]-4-methyl-naphthalen-2-yl] ethanethioate Openeye Name: S-[3-[1,3-benzodioxol-5-yl(isocyanato)methyl]-4-methyl-2-naphthyl] ethanethioate CAS Name: ethanethioic acid S-[3-[1,3-benzodioxol-5-yl(isocyanato)methyl]-4-methyl-2-naphthalenyl] ester IUPAC Name: S-[3-[1,3-benzodioxol-5-yl(isocyanato)methyl]-4-methylnaphthalen-2-yl] ethanethioate Traditional Name: ethanethioic acid S-[3-[1,3-benzodioxol-5-yl(isocyanato)methyl]-4-methyl-2-naphthyl] ester Formula: C22H17NO4S MolecularWeight: 391.43968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC2=CC=CC=C12)SC(=O)C)C(C3=CC4=C(C=C3)OCO4)N=C=O

Isomeric SMILES

CC1=C(C(=CC2=CC=CC=C12)SC(=O)C)C(C3=CC4=C(C=C3)OCO4)N=C=O

InChI

InChI=1S/C22H17NO4S/c1-13-17-6-4-3-5-15(17)10-20(28-14(2)25)21(13)22(23-11-24)16-7-8-18-19(9-16)27-12-26-18/h3-10,22H,12H2,1-2H3