2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid

Systemtic Name: 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid Openeye Name: 2-(1,1,4,4,7-pentamethyltetralin-6-yl)sulfanylpyridine-3-carboxylic acid CAS Name: 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)thio]-3-pyridinecarboxylic acid IUPAC Name: 2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]pyridine-3-carboxylic acid Traditional Name: 2-[(1,1,4,4,7-pentamethyltetralin-6-yl)thio]nicotinic acid Formula: C21H25NO2S MolecularWeight: 355.4937

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)SC3=C(C=CC=N3)C(=O)O

Isomeric SMILES

CC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)SC3=C(C=CC=N3)C(=O)O

InChI

InChI=1S/C21H25NO2S/c1-13-11-15-16(21(4,5)9-8-20(15,2)3)12-17(13)25-18-14(19(23)24)7-6-10-22-18/h6-7,10-12H,8-9H2,1-5H3,(H,23,24)