[(3S,4R)-3-methoxy-2,2-dimethyl-4-methylsulfanyl-pentyl] 3,5-dinitrobenzoate

Systemtic Name: [(3S,4R)-3-methoxy-2,2-dimethyl-4-methylsulfanyl-pentyl] 3,5-dinitrobenzoate Openeye Name: [(3S,4R)-3-methoxy-2,2-dimethyl-4-methylsulfanyl-pentyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(3S,4R)-3-methoxy-2,2-dimethyl-4-(methylthio)pentyl] ester IUPAC Name: [(3S,4R)-3-methoxy-2,2-dimethyl-4-methylsulfanylpentyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(3S,4R)-3-methoxy-2,2-dimethyl-4-(methylthio)pentyl] ester Formula: C16H22N2O7S MolecularWeight: 386.42008

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(C)(C)COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC)SC

Isomeric SMILES

C[C@H]([C@H](C(C)(C)COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC)SC

InChI

InChI=1S/C16H22N2O7S/c1-10(26-5)14(24-4)16(2,3)9-25-15(19)11-6-12(17(20)21)8-13(7-11)18(22)23/h6-8,10,14H,9H2,1-5H3/t10-,14-/m1/s1