2-(2,5-dibromophenyl)sulfonylacetonitrile

C8H5Br2NO2S — CID 2410977

IUPAC2-(2,5-dibromophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C8H5Br2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2
InChIKeyDBSWBTAIYOYELD-UHFFFAOYSA-N
MW339.01 g/mol
LogP2.51
Rot. Bonds2

About 2-(2,5-dibromophenyl)sulfonylacetonitrile

2-(2,5-dibromophenyl)sulfonylacetonitrile (PubChem CID 2410977) has the molecular formula C8H5Br2NO2S and a molecular weight of 339.01 g/mol. Its IUPAC name is 2-(2,5-dibromophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(2,5-dibromophenyl)sulfonylacetonitrile
PubChem CID2410977
Molecular FormulaC8H5Br2NO2S
Molecular Weight339.01 g/mol
Exact Mass336.84
IUPAC Name2-(2,5-dibromophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C8H5Br2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2
InChIKeyDBSWBTAIYOYELD-UHFFFAOYSA-N
XLogP2.51
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.01
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-2-methylphenyl)sulfonylacetonitrile
CID 116853748
2-(4-bromo-2-methylphenyl)sulfonylacetonitrile
CID 146647386
2-(2,5-dibromophenyl)sulfonyl-2-methylpropanenitrile
CID 55026513
2,5-dibromobenzenesulfonate
CID 5251665
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146
3-(5-bromo-2-methoxyphenyl)sulfonylpropanenitrile
CID 116855306
5-(2-amino-5-bromophenyl)sulfonylpentanenitrile
CID 81207331
2-(2-methylphenyl)sulfonylacetonitrile
CID 21255004
2-(3-bromo-4-methoxyphenyl)sulfonylacetonitrile
CID 116853688
2,5-dibromo-N-[cyano(phenyl)methyl]benzenesulfonamide
CID 60707648
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromophenyl)sulfonylacetonitrile?
The IUPAC name of 2-(2,5-dibromophenyl)sulfonylacetonitrile (CID 2410977) is 2-(2,5-dibromophenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(2,5-dibromophenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(2,5-dibromophenyl)sulfonylacetonitrile is N#CCS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-(2,5-dibromophenyl)sulfonylacetonitrile?
The InChIKey is DBSWBTAIYOYELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2.
What are the key properties of 2-(2,5-dibromophenyl)sulfonylacetonitrile?
2-(2,5-dibromophenyl)sulfonylacetonitrile has a molecular weight of 339.01 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromophenyl)sulfonylacetonitrile is sourced from PubChem (CID 2410977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).