1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfanyl-piperidine-4-carboxylic acid

Systemtic Name: 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfanyl-piperidine-4-carboxylic acid Openeye Name: 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfanyl-piperidine-4-carboxylic acid CAS Name: 1-[(4-bromophenyl)methyl]-4-[(4-but-2-ynoxyphenyl)thio]-4-piperidinecarboxylic acid IUPAC Name: 1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfanylpiperidine-4-carboxylic acid Traditional Name: 1-(4-bromobenzyl)-4-[(4-but-2-ynoxyphenyl)thio]isonipecotic acid Formula: C23H24BrNO3S MolecularWeight: 474.41056

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)SC2(CCN(CC2)CC3=CC=C(C=C3)Br)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)SC2(CCN(CC2)CC3=CC=C(C=C3)Br)C(=O)O

InChI

InChI=1S/C23H24BrNO3S/c1-2-3-16-28-20-8-10-21(11-9-20)29-23(22(26)27)12-14-25(15-13-23)17-18-4-6-19(24)7-5-18/h4-11H,12-17H2,1H3,(H,26,27)