4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-5-yl)prop-1-ynyl]benzoic acid

Systemtic Name: 4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-5-yl)prop-1-ynyl]benzoic acid Openeye Name: 4-[3-(4,4-dimethylthiochroman-5-yl)prop-1-ynyl]benzoic acid CAS Name: 4-[3-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-5-yl)prop-1-ynyl]benzoic acid IUPAC Name: 4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-5-yl)prop-1-ynyl]benzoic acid Traditional Name: 4-[3-(4,4-dimethylthiochroman-5-yl)prop-1-ynyl]benzoic acid Formula: C21H20O2S MolecularWeight: 336.4473

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCSC2=CC=CC(=C21)CC#CC3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CC1(CCSC2=CC=CC(=C21)CC#CC3=CC=C(C=C3)C(=O)O)C

InChI

InChI=1S/C21H20O2S/c1-21(2)13-14-24-18-8-4-7-16(19(18)21)6-3-5-15-9-11-17(12-10-15)20(22)23/h4,7-12H,6,13-14H2,1-2H3,(H,22,23)