methyl 8-[(2S,3R)-3-octyl-1-(phenylcarbamothioyl)aziridin-2-yl]octanoate

Systemtic Name: methyl 8-[(2S,3R)-3-octyl-1-(phenylcarbamothioyl)aziridin-2-yl]octanoate Openeye Name: methyl 8-[(2S,3R)-3-octyl-1-(phenylcarbamothioyl)aziridin-2-yl]octanoate CAS Name: 8-[(2S,3R)-1-[anilino(sulfanylidene)methyl]-3-octyl-2-aziridinyl]octanoic acid methyl ester IUPAC Name: methyl 8-[(2S,3R)-3-octyl-1-(phenylcarbamothioyl)aziridin-2-yl]octanoate Traditional Name: 8-[(2S,3R)-3-octyl-1-(phenylthiocarbamoyl)ethylenimin-2-yl]caprylic acid methyl ester Formula: C26H42N2O2S MolecularWeight: 446.68888

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1C(N1C(=S)NC2=CC=CC=C2)CCCCCCCC(=O)OC

Isomeric SMILES

CCCCCCCC[C@@H]1[C@@H](N1C(=S)NC2=CC=CC=C2)CCCCCCCC(=O)OC

InChI

InChI=1S/C26H42N2O2S/c1-3-4-5-6-8-14-19-23-24(20-15-9-7-10-16-21-25(29)30-2)28(23)26(31)27-22-17-12-11-13-18-22/h11-13,17-18,23-24H,3-10,14-16,19-21H2,1-2H3,(H,27,31)/t23-,24+,28?/m1/s1