4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)ethynyl]benzoic acid

Systemtic Name: 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)ethynyl]benzoic acid Openeye Name: 4-[2-(4,4-dimethylthiochroman-7-yl)ethynyl]benzoic acid CAS Name: 4-[2-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-7-yl)ethynyl]benzoic acid IUPAC Name: 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)ethynyl]benzoic acid Traditional Name: 4-[2-(4,4-dimethylthiochroman-7-yl)ethynyl]benzoic acid Formula: C20H18O2S MolecularWeight: 322.42072

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CC1(CCSC2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C20H18O2S/c1-20(2)11-12-23-18-13-15(7-10-17(18)20)4-3-14-5-8-16(9-6-14)19(21)22/h5-10,13H,11-12H2,1-2H3,(H,21,22)