2-bromo-2-methylsulfonylacetonitrile

C3H4BrNO2S — CID 102550580

IUPAC2-bromo-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)C(Br)C#N
InChIInChI=1S/C3H4BrNO2S/c1-8(6,7)3(4)2-5/h3H,1H3
InChIKeyMNWQKCQXFKZCPE-UHFFFAOYSA-N
MW198.04 g/mol
LogP0.28
Rot. Bonds1

About 2-bromo-2-methylsulfonylacetonitrile

2-bromo-2-methylsulfonylacetonitrile (PubChem CID 102550580) has the molecular formula C3H4BrNO2S and a molecular weight of 198.04 g/mol. Its IUPAC name is 2-bromo-2-methylsulfonylacetonitrile.

Molecular Properties

Compound Name2-bromo-2-methylsulfonylacetonitrile
PubChem CID102550580
Molecular FormulaC3H4BrNO2S
Molecular Weight198.04 g/mol
Exact Mass196.91
IUPAC Name2-bromo-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)C(Br)C#N
InChIInChI=1S/C3H4BrNO2S/c1-8(6,7)3(4)2-5/h3H,1H3
InChIKeyMNWQKCQXFKZCPE-UHFFFAOYSA-N
XLogP0.28
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.04
LogP ≤ 50.28
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-methylsulfonylacetonitrile?
The IUPAC name of 2-bromo-2-methylsulfonylacetonitrile (CID 102550580) is 2-bromo-2-methylsulfonylacetonitrile.
What is the SMILES notation for 2-bromo-2-methylsulfonylacetonitrile?
The canonical SMILES for 2-bromo-2-methylsulfonylacetonitrile is CS(=O)(=O)C(Br)C#N.
What is the InChIKey of 2-bromo-2-methylsulfonylacetonitrile?
The InChIKey is MNWQKCQXFKZCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrNO2S/c1-8(6,7)3(4)2-5/h3H,1H3.
What are the key properties of 2-bromo-2-methylsulfonylacetonitrile?
2-bromo-2-methylsulfonylacetonitrile has a molecular weight of 198.04 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methylsulfonylacetonitrile is sourced from PubChem (CID 102550580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).