1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-pentylsulfanyl-benzimidazole

Systemtic Name: 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-pentylsulfanyl-benzimidazole Openeye Name: 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-pentylsulfanyl-benzimidazole CAS Name: 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-(pentylthio)benzimidazole IUPAC Name: 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2-pentylsulfanylbenzimidazole Traditional Name: 2-(amylthio)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzimidazole Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=CC=CC=C2N1CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CCCCCSC1=NC2=CC=CC=C2N1CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C21H23N3O4S/c1-2-3-6-9-29-21-22-18-7-4-5-8-19(18)23(21)12-15-10-17(24(25)26)11-16-13-27-14-28-20(15)16/h4-5,7-8,10-11H,2-3,6,9,12-14H2,1H3