6-(2,2-dimethylpropanoylsulfanylmethyl)-5-oxidanylidene-1-thia-4-azacyclotridecane-3-carboxylic acid

Systemtic Name: 6-(2,2-dimethylpropanoylsulfanylmethyl)-5-oxidanylidene-1-thia-4-azacyclotridecane-3-carboxylic acid Openeye Name: 6-(2,2-dimethylpropanoylsulfanylmethyl)-5-oxo-1-thia-4-azacyclotridecane-3-carboxylic acid CAS Name: 6-[[(2,2-dimethyl-1-oxopropyl)thio]methyl]-5-oxo-1-thia-4-azacyclotridecane-3-carboxylic acid IUPAC Name: 6-(2,2-dimethylpropanoylsulfanylmethyl)-5-oxo-1-thia-4-azacyclotridecane-3-carboxylic acid Traditional Name: 5-keto-6-[(pivaloylthio)methyl]-1-thia-4-azacyclotridecane-3-carboxylic acid Formula: C18H31NO4S2 MolecularWeight: 389.57304

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)SCC1CCCCCCCSCC(NC1=O)C(=O)O

Isomeric SMILES

CC(C)(C)C(=O)SCC1CCCCCCCSCC(NC1=O)C(=O)O

InChI

InChI=1S/C18H31NO4S2/c1-18(2,3)17(23)25-11-13-9-7-5-4-6-8-10-24-12-14(16(21)22)19-15(13)20/h13-14H,4-12H2,1-3H3,(H,19,20)(H,21,22)