[7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate

Systemtic Name: [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate Openeye Name: [7-(4-bromophenyl)-2-thioxo-1,3-benzoxathiol-5-yl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] ester IUPAC Name: [7-(4-bromophenyl)-2-sulfanylidene-1,3-benzoxathiol-5-yl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [7-(4-bromophenyl)-2-thioxo-1,3-benzoxathiol-5-yl] ester Formula: C21H13BrO3S2 MolecularWeight: 457.36012

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OC2=CC3=C(C(=C2)C4=CC=C(C=C4)Br)OC(=S)S3

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OC2=CC3=C(C(=C2)C4=CC=C(C=C4)Br)OC(=S)S3

InChI

InChI=1S/C21H13BrO3S2/c1-12-2-4-14(5-3-12)20(23)24-16-10-17(13-6-8-15(22)9-7-13)19-18(11-16)27-21(26)25-19/h2-11H,1H3