ethyl ethanoate; 4-propyl-2-[(E)-2-(4-sulfanylidenechromen-2-yl)ethenyl]benzoic acid

Systemtic Name: ethyl ethanoate; 4-propyl-2-[(E)-2-(4-sulfanylidenechromen-2-yl)ethenyl]benzoic acid Openeye Name: ethyl acetate; 4-propyl-2-[(E)-2-(4-thioxochromen-2-yl)vinyl]benzoic acid CAS Name: acetic acid ethyl ester; 4-propyl-2-[(E)-2-(4-sulfanylidene-1-benzopyran-2-yl)ethenyl]benzoic acid IUPAC Name: ethyl acetate; 4-propyl-2-[(E)-2-(4-sulfanylidenechromen-2-yl)ethenyl]benzoic acid Traditional Name: acetic acid ethyl ester; 4-propyl-2-[(E)-2-(4-thioxochromen-2-yl)vinyl]benzoic acid Formula: C25H26O5S MolecularWeight: 438.53594

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=C(C=C1)C(=O)O)C=CC2=CC(=S)C3=CC=CC=C3O2.CCOC(=O)C

Isomeric SMILES

CCCC1=CC(=C(C=C1)C(=O)O)/C=C/C2=CC(=S)C3=CC=CC=C3O2.CCOC(=O)C

InChI

InChI=1S/C21H18O3S.C4H8O2/c1-2-5-14-8-11-17(21(22)23)15(12-14)9-10-16-13-20(25)18-6-3-4-7-19(18)24-16;1-3-6-4(2)5/h3-4,6-13H,2,5H2,1H3,(H,22,23);3H2,1-2H3/b10-9+;