4,6-Dinitro-7-(propylsulfanyl)-2-(trifluoromethyl)-1H-benzimidazole

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Basic information

CAS: 60167-86-4
Standard SMILES: CCCSc1c([N+](=O)[O-])cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c12
InChIKey: RWXCUQSBKWJPQM-UHFFFAOYSA-N
Molecular formula: C11H9F3N4O4S
Average molar mass: 350.28 g/mol
Monoisotopic mass: 350.02966044

Names & identifiers

Preferred name: 4,6-Dinitro-7-(propylsulfanyl)-2-(trifluoromethyl)-1H-benzimidazole
IUPAC: 4,6-dinitro-7-propylsulfanyl-2-(trifluoromethyl)-1H-benzimidazole

Names & synonyms

60167-86-4DTXSID708223124,6-Dinitro-7-(propylsulfanyl)-2-(trifluoromethyl)-1H-benzimidazole4,6-Dinitro-7-(propylsulfanyl)-2-(trifluoromethyl)-1H-1,3-benzimidazole

Database identifiers

CAS: 60167-86-4
PubChem CID: 71401079
DTXSID: DTXSID70822312

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 146 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 470

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Compound notes

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