4-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid

Systemtic Name: 4-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid Openeye Name: 4-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]benzoic acid CAS Name: 4-[2-(4,4-diethyl-7-hexyl-2,3-dihydro-1-benzothiopyran-6-yl)ethynyl]benzoic acid IUPAC Name: 4-[2-(4,4-diethyl-7-hexyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoic acid Traditional Name: 4-[2-(4,4-diethyl-7-hexyl-thiochroman-6-yl)ethynyl]benzoic acid Formula: C28H34O2S MolecularWeight: 434.63336

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC2=C(C=C1C#CC3=CC=C(C=C3)C(=O)O)C(CCS2)(CC)CC

Isomeric SMILES

CCCCCCC1=CC2=C(C=C1C#CC3=CC=C(C=C3)C(=O)O)C(CCS2)(CC)CC

InChI

InChI=1S/C28H34O2S/c1-4-7-8-9-10-23-20-26-25(28(5-2,6-3)17-18-31-26)19-24(23)16-13-21-11-14-22(15-12-21)27(29)30/h11-12,14-15,19-20H,4-10,17-18H2,1-3H3,(H,29,30)