4-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]-2-ethynyl-benzoic acid

Systemtic Name: 4-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]-2-ethynyl-benzoic acid Openeye Name: 4-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]-2-ethynyl-benzoic acid CAS Name: 4-[4-(4-ethylphenyl)-2,2-dimethyl-1-benzothiopyran-6-yl]-2-ethynylbenzoic acid IUPAC Name: 4-[4-(4-ethylphenyl)-2,2-dimethylthiochromen-6-yl]-2-ethynylbenzoic acid Traditional Name: 4-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]-2-ethynyl-benzoic acid Formula: C28H24O2S MolecularWeight: 424.55396

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C4=CC(=C(C=C4)C(=O)O)C#C)(C)C

Isomeric SMILES

CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C4=CC(=C(C=C4)C(=O)O)C#C)(C)C

InChI

InChI=1S/C28H24O2S/c1-5-18-7-9-20(10-8-18)25-17-28(3,4)31-26-14-12-22(16-24(25)26)21-11-13-23(27(29)30)19(6-2)15-21/h2,7-17H,5H2,1,3-4H3,(H,29,30)