2-bromo-2-ethylsulfonylacetonitrile

C4H6BrNO2S — CID 102550587

IUPAC2-bromo-2-ethylsulfonylacetonitrile
SMILESCCS(=O)(=O)C(Br)C#N
InChIInChI=1S/C4H6BrNO2S/c1-2-9(7,8)4(5)3-6/h4H,2H2,1H3
InChIKeyOBKFWTOWFWYXJV-UHFFFAOYSA-N
MW212.07 g/mol
LogP0.67
Rot. Bonds2

About 2-bromo-2-ethylsulfonylacetonitrile

2-bromo-2-ethylsulfonylacetonitrile (PubChem CID 102550587) has the molecular formula C4H6BrNO2S and a molecular weight of 212.07 g/mol. Its IUPAC name is 2-bromo-2-ethylsulfonylacetonitrile.

Molecular Properties

Compound Name2-bromo-2-ethylsulfonylacetonitrile
PubChem CID102550587
Molecular FormulaC4H6BrNO2S
Molecular Weight212.07 g/mol
Exact Mass210.93
IUPAC Name2-bromo-2-ethylsulfonylacetonitrile
SMILESCCS(=O)(=O)C(Br)C#N
InChIInChI=1S/C4H6BrNO2S/c1-2-9(7,8)4(5)3-6/h4H,2H2,1H3
InChIKeyOBKFWTOWFWYXJV-UHFFFAOYSA-N
XLogP0.67
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.07
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethylsulfonylacetonitrile?
The IUPAC name of 2-bromo-2-ethylsulfonylacetonitrile (CID 102550587) is 2-bromo-2-ethylsulfonylacetonitrile.
What is the SMILES notation for 2-bromo-2-ethylsulfonylacetonitrile?
The canonical SMILES for 2-bromo-2-ethylsulfonylacetonitrile is CCS(=O)(=O)C(Br)C#N.
What is the InChIKey of 2-bromo-2-ethylsulfonylacetonitrile?
The InChIKey is OBKFWTOWFWYXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrNO2S/c1-2-9(7,8)4(5)3-6/h4H,2H2,1H3.
What are the key properties of 2-bromo-2-ethylsulfonylacetonitrile?
2-bromo-2-ethylsulfonylacetonitrile has a molecular weight of 212.07 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethylsulfonylacetonitrile is sourced from PubChem (CID 102550587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).