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

Systemtic Name: 4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-ynyl]-2-oxidanyl-benzoic acid Openeye Name: 4-[3-(4,4-dimethylthiochroman-6-yl)prop-1-ynyl]-2-hydroxy-benzoic acid CAS Name: 4-[3-(4,4-dimethyl-2,3-dihydro-1-benzothiopyran-6-yl)prop-1-ynyl]-2-hydroxybenzoic acid IUPAC Name: 4-[3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-ynyl]-2-hydroxybenzoic acid Traditional Name: 4-[3-(4,4-dimethylthiochroman-6-yl)prop-1-ynyl]-2-hydroxy-benzoic acid Formula: C21H20O3S MolecularWeight: 352.4467

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H20O3S/c1-21(2)10-11-25-19-9-7-14(12-17(19)21)4-3-5-15-6-8-16(20(23)24)18(22)13-15/h6-9,12-13,22H,4,10-11H2,1-2H3,(H,23,24)