2,2-dimethylpropanoic acid; (4-sulfanylphenyl) 2-(1-methylpyrrol-2-yl)butanoate

Systemtic Name: 2,2-dimethylpropanoic acid; (4-sulfanylphenyl) 2-(1-methylpyrrol-2-yl)butanoate Openeye Name: 2,2-dimethylpropanoic acid; (4-sulfanylphenyl) 2-(1-methylpyrrol-2-yl)butanoate CAS Name: 2,2-dimethylpropanoic acid; 2-(1-methyl-2-pyrrolyl)butanoic acid (4-mercaptophenyl) ester IUPAC Name: 2,2-dimethylpropanoic acid; (4-sulfanylphenyl) 2-(1-methylpyrrol-2-yl)butanoate Traditional Name: 2,2-dimethylpropionic acid; 2-(1-methylpyrrol-2-yl)butyric acid (4-mercaptophenyl) ester Formula: C20H27NO4S MolecularWeight: 377.49768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CN1C)C(=O)OC2=CC=C(C=C2)S.CC(C)(C)C(=O)O

Isomeric SMILES

CCC(C1=CC=CN1C)C(=O)OC2=CC=C(C=C2)S.CC(C)(C)C(=O)O

InChI

InChI=1S/C15H17NO2S.C5H10O2/c1-3-13(14-5-4-10-16(14)2)15(17)18-11-6-8-12(19)9-7-11;1-5(2,3)4(6)7/h4-10,13,19H,3H2,1-2H3;1-3H3,(H,6,7)