(2R)-2-bromo-2-methylsulfonylacetonitrile

C3H4BrNO2S — CID 99110560

IUPAC(2R)-2-bromo-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)[C@H](Br)C#N
InChIInChI=1S/C3H4BrNO2S/c1-8(6,7)3(4)2-5/h3H,1H3/t3-/m0/s1
InChIKeyMNWQKCQXFKZCPE-VKHMYHEASA-N
MW198.04 g/mol
LogP0.28
Rot. Bonds1

About (2R)-2-bromo-2-methylsulfonylacetonitrile

(2R)-2-bromo-2-methylsulfonylacetonitrile (PubChem CID 99110560) has the molecular formula C3H4BrNO2S and a molecular weight of 198.04 g/mol. Its IUPAC name is (2R)-2-bromo-2-methylsulfonylacetonitrile.

Molecular Properties

Compound Name(2R)-2-bromo-2-methylsulfonylacetonitrile
PubChem CID99110560
Molecular FormulaC3H4BrNO2S
Molecular Weight198.04 g/mol
Exact Mass196.91
IUPAC Name(2R)-2-bromo-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)[C@H](Br)C#N
InChIInChI=1S/C3H4BrNO2S/c1-8(6,7)3(4)2-5/h3H,1H3/t3-/m0/s1
InChIKeyMNWQKCQXFKZCPE-VKHMYHEASA-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'}

Analyze (2R)-2-bromo-2-methylsulfonylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Methylsulfonyl)acetonitrile
CID 75283
(2S)-2-bromo-2-methylsulfonylacetonitrile
CID 99110561
(2R)-2-bromo-2-ethylsulfonylacetonitrile
CID 99110564
(2S)-2-bromo-2-ethylsulfonylacetonitrile
CID 99110565
2-Bromo-2-methylsulfonylacetonitrile
CID 102550580
2-Bromo-2-ethylsulfonylacetonitrile
CID 102550587

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-2-methylsulfonylacetonitrile?
The IUPAC name of (2R)-2-bromo-2-methylsulfonylacetonitrile (CID 99110560) is (2R)-2-bromo-2-methylsulfonylacetonitrile.
What is the SMILES notation for (2R)-2-bromo-2-methylsulfonylacetonitrile?
The canonical SMILES for (2R)-2-bromo-2-methylsulfonylacetonitrile is CS(=O)(=O)[C@H](Br)C#N.
What is the InChIKey of (2R)-2-bromo-2-methylsulfonylacetonitrile?
The InChIKey is MNWQKCQXFKZCPE-VKHMYHEASA-N. The full InChI is InChI=1S/C3H4BrNO2S/c1-8(6,7)3(4)2-5/h3H,1H3/t3-/m0/s1.
What are the key properties of (2R)-2-bromo-2-methylsulfonylacetonitrile?
(2R)-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 (2R)-2-bromo-2-methylsulfonylacetonitrile is sourced from PubChem (CID 99110560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).