ethyl (3S,4S)-4-butanethioyl-1-(phenylmethyl)pyrrolidine-3-carboxylate

Systemtic Name: ethyl (3S,4S)-4-butanethioyl-1-(phenylmethyl)pyrrolidine-3-carboxylate Openeye Name: ethyl (3S,4S)-1-benzyl-4-butanethioyl-pyrrolidine-3-carboxylate CAS Name: (3S,4S)-1-(phenylmethyl)-4-(1-sulfanylidenebutyl)-3-pyrrolidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S,4S)-1-benzyl-4-butanethioylpyrrolidine-3-carboxylate Traditional Name: (3S,4S)-1-benzyl-4-butanethioyl-pyrrolidine-3-carboxylic acid ethyl ester Formula: C18H25NO2S MolecularWeight: 319.4616

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(=S)C1CN(CC1C(=O)OCC)CC2=CC=CC=C2

Isomeric SMILES

CCCC(=S)[C@@H]1CN(C[C@H]1C(=O)OCC)CC2=CC=CC=C2

InChI

InChI=1S/C18H25NO2S/c1-3-8-17(22)15-12-19(11-14-9-6-5-7-10-14)13-16(15)18(20)21-4-2/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3/t15-,16-/m1/s1