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

Systemtic Name: 4-[3-(4,4-dimethyl-6-phenyl-2,3-dihydrothiochromen-8-yl)prop-1-ynyl]benzoic acid Openeye Name: 4-[3-(4,4-dimethyl-6-phenyl-thiochroman-8-yl)prop-1-ynyl]benzoic acid CAS Name: 4-[3-(4,4-dimethyl-6-phenyl-2,3-dihydro-1-benzothiopyran-8-yl)prop-1-ynyl]benzoic acid IUPAC Name: 4-[3-(4,4-dimethyl-6-phenyl-2,3-dihydrothiochromen-8-yl)prop-1-ynyl]benzoic acid Traditional Name: 4-[3-(4,4-dimethyl-6-phenyl-thiochroman-8-yl)prop-1-ynyl]benzoic acid Formula: C27H24O2S MolecularWeight: 412.54326

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC2=C1C=C(C=C2CC#CC3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C

Isomeric SMILES

CC1(CCSC2=C1C=C(C=C2CC#CC3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C

InChI

InChI=1S/C27H24O2S/c1-27(2)15-16-30-25-22(10-6-7-19-11-13-21(14-12-19)26(28)29)17-23(18-24(25)27)20-8-4-3-5-9-20/h3-5,8-9,11-14,17-18H,10,15-16H2,1-2H3,(H,28,29)