4-[1-[(7-nitro-4-oxidanylidene-3,1-benzoxazin-2-yl)oxy]butan-2-yl]cyclohexane-1-carbothialdehyde

Systemtic Name: 4-[1-[(7-nitro-4-oxidanylidene-3,1-benzoxazin-2-yl)oxy]butan-2-yl]cyclohexane-1-carbothialdehyde Openeye Name: 4-[1-[(7-nitro-4-oxo-3,1-benzoxazin-2-yl)oxymethyl]propyl]cyclohexanecarbothialdehyde CAS Name: 4-[1-[(7-nitro-4-oxo-3,1-benzoxazin-2-yl)oxy]butan-2-yl]-1-cyclohexanecarbothioaldehyde IUPAC Name: 4-[1-[(7-nitro-4-oxo-3,1-benzoxazin-2-yl)oxy]butan-2-yl]cyclohexane-1-carbothialdehyde Traditional Name: 4-[1-[(4-keto-7-nitro-3,1-benzoxazin-2-yl)oxymethyl]propyl]cyclohexanecarbothialdehyde Formula: C19H22N2O5S MolecularWeight: 390.45338

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Descriptors Computed from Structure

Canonical SMILES:

CCC(COC1=NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O1)C3CCC(CC3)C=S

Isomeric SMILES

CCC(COC1=NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)O1)C3CCC(CC3)C=S

InChI

InChI=1S/C19H22N2O5S/c1-2-13(14-5-3-12(11-27)4-6-14)10-25-19-20-17-9-15(21(23)24)7-8-16(17)18(22)26-19/h7-9,11-14H,2-6,10H2,1H3