2-azanyl-3-(phenylmethylsulfanyl)propanoic acid; 5-chloranyl-5,6-diethyl-6-fluoranyl-cyclohexa-1,3-diene

Systemtic Name: 2-azanyl-3-(phenylmethylsulfanyl)propanoic acid; 5-chloranyl-5,6-diethyl-6-fluoranyl-cyclohexa-1,3-diene Openeye Name: 2-amino-3-benzylsulfanyl-propanoic acid; 5-chloro-5,6-diethyl-6-fluoro-cyclohexa-1,3-diene CAS Name: 2-amino-3-(phenylmethylthio)propanoic acid; 5-chloro-5,6-diethyl-6-fluorocyclohexa-1,3-diene IUPAC Name: 2-amino-3-benzylsulfanylpropanoic acid; 5-chloro-5,6-diethyl-6-fluorocyclohexa-1,3-diene Traditional Name: 2-amino-3-(benzylthio)propionic acid; 5-chloro-5,6-diethyl-6-fluoro-cyclohexa-1,3-diene Formula: C20H27ClFNO2S MolecularWeight: 399.950283

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C=CC=CC1(CC)Cl)F.C1=CC=C(C=C1)CSCC(C(=O)O)N

Isomeric SMILES

CCC1(C=CC=CC1(CC)Cl)F.C1=CC=C(C=C1)CSCC(C(=O)O)N

InChI

InChI=1S/C10H14ClF.C10H13NO2S/c1-3-9(11)7-5-6-8-10(9,12)4-2;11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h5-8H,3-4H2,1-2H3;1-5,9H,6-7,11H2,(H,12,13)