4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)-3-oxidanyl-prop-1-ynyl]benzoic acid

Systemtic Name: 4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)-3-oxidanyl-prop-1-ynyl]benzoic acid Openeye Name: 4-[3-(4,4-dimethylthiochroman-7-yl)-3-hydroxy-prop-1-ynyl]benzoic acid CAS Name: 4-[3-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-7-yl)-3-hydroxyprop-1-ynyl]benzoic acid IUPAC Name: 4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)-3-hydroxyprop-1-ynyl]benzoic acid Traditional Name: 4-[3-(4,4-dimethylthiochroman-7-yl)-3-hydroxy-prop-1-ynyl]benzoic acid Formula: C21H20O3S MolecularWeight: 352.4467

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20O3S/c1-21(2)11-12-25-19-13-16(8-9-17(19)21)18(22)10-5-14-3-6-15(7-4-14)20(23)24/h3-4,6-9,13,18,22H,11-12H2,1-2H3,(H,23,24)