2-iodo-2-methylsulfonylacetonitrile

C3H4INO2S — CID 102550581

IUPAC2-iodo-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)C(I)C#N
InChIInChI=1S/C3H4INO2S/c1-8(6,7)3(4)2-5/h3H,1H3
InChIKeyHLPNDKYBLCELAC-UHFFFAOYSA-N
MW245.04 g/mol
LogP0.32
Rot. Bonds1

About 2-iodo-2-methylsulfonylacetonitrile

2-iodo-2-methylsulfonylacetonitrile (PubChem CID 102550581) has the molecular formula C3H4INO2S and a molecular weight of 245.04 g/mol. Its IUPAC name is 2-iodo-2-methylsulfonylacetonitrile.

Molecular Properties

Compound Name2-iodo-2-methylsulfonylacetonitrile
PubChem CID102550581
Molecular FormulaC3H4INO2S
Molecular Weight245.04 g/mol
Exact Mass244.90
IUPAC Name2-iodo-2-methylsulfonylacetonitrile
SMILESCS(=O)(=O)C(I)C#N
InChIInChI=1S/C3H4INO2S/c1-8(6,7)3(4)2-5/h3H,1H3
InChIKeyHLPNDKYBLCELAC-UHFFFAOYSA-N
XLogP0.32
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.04
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-methylsulfonylacetonitrile?
The IUPAC name of 2-iodo-2-methylsulfonylacetonitrile (CID 102550581) is 2-iodo-2-methylsulfonylacetonitrile.
What is the SMILES notation for 2-iodo-2-methylsulfonylacetonitrile?
The canonical SMILES for 2-iodo-2-methylsulfonylacetonitrile is CS(=O)(=O)C(I)C#N.
What is the InChIKey of 2-iodo-2-methylsulfonylacetonitrile?
The InChIKey is HLPNDKYBLCELAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4INO2S/c1-8(6,7)3(4)2-5/h3H,1H3.
What are the key properties of 2-iodo-2-methylsulfonylacetonitrile?
2-iodo-2-methylsulfonylacetonitrile has a molecular weight of 245.04 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-methylsulfonylacetonitrile is sourced from PubChem (CID 102550581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).