(2S)-2-oxidanyl-2-phenyl-ethanoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide

Systemtic Name: (2S)-2-oxidanyl-2-phenyl-ethanoic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide Openeye Name: (2S)-2-hydroxy-2-phenyl-acetic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide CAS Name: (2S)-2-hydroxy-2-phenylacetic acid; (2S)-N-[(1R)-1-phenylethyl]-2-pyrrolidinecarbothioamide IUPAC Name: (2S)-2-hydroxy-2-phenylacetic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide Traditional Name: (2S)-2-hydroxy-2-phenyl-acetic acid; (2S)-N-[(1R)-1-phenylethyl]pyrrolidine-2-carbothioamide Formula: C21H26N2O3S MolecularWeight: 386.50774

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)NC(=S)C2CCCN2.C1=CC=C(C=C1)C(C(=O)O)O

Isomeric SMILES

C[C@H](C1=CC=CC=C1)NC(=S)[C@@H]2CCCN2.C1=CC=C(C=C1)[C@@H](C(=O)O)O

InChI

InChI=1S/C13H18N2S.C8H8O3/c1-10(11-6-3-2-4-7-11)15-13(16)12-8-5-9-14-12;9-7(8(10)11)6-4-2-1-3-5-6/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,15,16);1-5,7,9H,(H,10,11)/t10-,12+;7-/m10/s1