6-[4-(3,4-dimethylphenyl)sulfanylbutoxy]-4,4-dimethyl-7-nitro-1H-3,1-benzoxazin-2-one

Systemtic Name: 6-[4-(3,4-dimethylphenyl)sulfanylbutoxy]-4,4-dimethyl-7-nitro-1H-3,1-benzoxazin-2-one Openeye Name: 6-[4-(3,4-dimethylphenyl)sulfanylbutoxy]-4,4-dimethyl-7-nitro-1H-3,1-benzoxazin-2-one CAS Name: 6-[4-[(3,4-dimethylphenyl)thio]butoxy]-4,4-dimethyl-7-nitro-1H-3,1-benzoxazin-2-one IUPAC Name: 6-[4-(3,4-dimethylphenyl)sulfanylbutoxy]-4,4-dimethyl-7-nitro-1H-3,1-benzoxazin-2-one Traditional Name: 6-[4-[(3,4-dimethylphenyl)thio]butoxy]-4,4-dimethyl-7-nitro-1H-3,1-benzoxazin-2-one Formula: C22H26N2O5S MolecularWeight: 430.51724

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCCCCOC2=C(C=C3C(=C2)C(OC(=O)N3)(C)C)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)SCCCCOC2=C(C=C3C(=C2)C(OC(=O)N3)(C)C)[N+](=O)[O-])C

InChI

InChI=1S/C22H26N2O5S/c1-14-7-8-16(11-15(14)2)30-10-6-5-9-28-20-12-17-18(13-19(20)24(26)27)23-21(25)29-22(17,3)4/h7-8,11-13H,5-6,9-10H2,1-4H3,(H,23,25)