7-[4-(3,4-dimethylphenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one hydrate

Systemtic Name: 7-[4-(3,4-dimethylphenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one hydrate Openeye Name: 7-[4-(3,4-dimethylphenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one hydrate CAS Name: 7-[4-(3,4-dimethylphenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one hydrate IUPAC Name: 7-[4-(3,4-dimethylphenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one hydrate Traditional Name: 7-[4-(3,4-dimethylphenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one hydrate Formula: C22H29NO5S MolecularWeight: 419.53436

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)CCCCOC2=CC3=C(C=C2)C(OC(=O)N3)(C)C)C.O

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)CCCCOC2=CC3=C(C=C2)C(OC(=O)N3)(C)C)C.O

InChI

InChI=1S/C22H27NO4S.H2O/c1-15-7-9-18(13-16(15)2)28(25)12-6-5-11-26-17-8-10-19-20(14-17)23-21(24)27-22(19,3)4;/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,24);1H2