1-ethyl-2-(tribromomethylsulfonyl)benzimidazole

C10H9Br3N2O2S — CID 20741068

IUPAC1-ethyl-2-(tribromomethylsulfonyl)benzimidazole
SMILESCCn1c(S(=O)(=O)C(Br)(Br)Br)nc2ccccc21
InChIInChI=1S/C10H9Br3N2O2S/c1-2-15-8-6-4-3-5-7(8)14-9(15)18(16,17)10(11,12)13/h3-6H,2H2,1H3
InChIKeyLDWXXWDVWCRGAI-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.63
Rot. Bonds2

About 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole

1-ethyl-2-(tribromomethylsulfonyl)benzimidazole (PubChem CID 20741068) has the molecular formula C10H9Br3N2O2S and a molecular weight of 460.97 g/mol. Its IUPAC name is 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole.

Molecular Properties

Compound Name1-ethyl-2-(tribromomethylsulfonyl)benzimidazole
PubChem CID20741068
Molecular FormulaC10H9Br3N2O2S
Molecular Weight460.97 g/mol
Exact Mass457.79
IUPAC Name1-ethyl-2-(tribromomethylsulfonyl)benzimidazole
SMILESCCn1c(S(=O)(=O)C(Br)(Br)Br)nc2ccccc21
InChIInChI=1S/C10H9Br3N2O2S/c1-2-15-8-6-4-3-5-7(8)14-9(15)18(16,17)10(11,12)13/h3-6H,2H2,1H3
InChIKeyLDWXXWDVWCRGAI-UHFFFAOYSA-N
XLogP3.63
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-5,6-dimethyl-2-(tribromomethylsulfonyl)benzimidazole
CID 20741069
N-[ethyl-(1-ethylbenzimidazol-2-yl)-oxo-λ6-sulfanylidene]sulfamoyl chloride
CID 125424906
N-[ethyl-(1-ethylbenzimidazol-2-yl)-oxo-λ6-sulfanylidene]sulfamoyl chloride
CID 165437989
bis(1-ethylbenzimidazol-2-yl)methanone
CID 22887473
1-(1-ethylbenzimidazol-2-yl)ethanone
CID 5149999
1-ethyl-3-methylquinoxalin-2-one
CID 139075519
(1-ethylbenzimidazol-2-yl)-phenylmethanone
CID 67579558
3-(1-ethylbenzimidazol-2-yl)-2,2-difluoropropanoic acid
CID 79753743
3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate
CID 162460225
1-ethyl-2-propan-2-ylbenzimidazole
CID 962427
1-ethyl-2-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]benzimidazole;dihydrate
CID 139069013
1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole?
The IUPAC name of 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole (CID 20741068) is 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole.
What is the SMILES notation for 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole?
The canonical SMILES for 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole is CCn1c(S(=O)(=O)C(Br)(Br)Br)nc2ccccc21.
What is the InChIKey of 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole?
The InChIKey is LDWXXWDVWCRGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br3N2O2S/c1-2-15-8-6-4-3-5-7(8)14-9(15)18(16,17)10(11,12)13/h3-6H,2H2,1H3.
What are the key properties of 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole?
1-ethyl-2-(tribromomethylsulfonyl)benzimidazole has a molecular weight of 460.97 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(tribromomethylsulfonyl)benzimidazole is sourced from PubChem (CID 20741068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).