4-[3-[4,4-dimethyl-6-(4-methylphenyl)-2,3-dihydrothiochromen-8-yl]prop-1-ynyl]benzoic acid

Systemtic Name: 4-[3-[4,4-dimethyl-6-(4-methylphenyl)-2,3-dihydrothiochromen-8-yl]prop-1-ynyl]benzoic acid Openeye Name: 4-[3-[4,4-dimethyl-6-(p-tolyl)thiochroman-8-yl]prop-1-ynyl]benzoic acid CAS Name: 4-[3-[4,4-dimethyl-6-(4-methylphenyl)-2,3-dihydro-1-benzothiopyran-8-yl]prop-1-ynyl]benzoic acid IUPAC Name: 4-[3-[4,4-dimethyl-6-(4-methylphenyl)-2,3-dihydrothiochromen-8-yl]prop-1-ynyl]benzoic acid Traditional Name: 4-[3-[4,4-dimethyl-6-(p-tolyl)thiochroman-8-yl]prop-1-ynyl]benzoic acid Formula: C28H26O2S MolecularWeight: 426.56984

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC3=C(C(=C2)CC#CC4=CC=C(C=C4)C(=O)O)SCCC3(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C2=CC3=C(C(=C2)CC#CC4=CC=C(C=C4)C(=O)O)SCCC3(C)C

InChI

InChI=1S/C28H26O2S/c1-19-7-11-21(12-8-19)24-17-23(26-25(18-24)28(2,3)15-16-31-26)6-4-5-20-9-13-22(14-10-20)27(29)30/h7-14,17-18H,6,15-16H2,1-3H3,(H,29,30)