3-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylsulfanyl]benzoic acid

Systemtic Name: 3-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylsulfanyl]benzoic acid Openeye Name: 3-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylsulfanyl]benzoic acid CAS Name: 3-[[1-(3-methyl-1-oxobutyl)-2-pyrrolidinyl]methylthio]benzoic acid IUPAC Name: 3-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylsulfanyl]benzoic acid Traditional Name: 3-[(1-isovalerylpyrrolidin-2-yl)methylthio]benzoic acid Formula: C17H23NO3S MolecularWeight: 321.43442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)N1CCCC1CSC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CC(C)CC(=O)N1CCCC1CSC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C17H23NO3S/c1-12(2)9-16(19)18-8-4-6-14(18)11-22-15-7-3-5-13(10-15)17(20)21/h3,5,7,10,12,14H,4,6,8-9,11H2,1-2H3,(H,20,21)