2-(1,1-dichloroethylsulfonyl)acetonitrile

C4H5Cl2NO2S — CID 141474590

IUPAC2-(1,1-dichloroethylsulfonyl)acetonitrile
SMILESCC(Cl)(Cl)S(=O)(=O)CC#N
InChIInChI=1S/C4H5Cl2NO2S/c1-4(5,6)10(8,9)3-2-7/h3H2,1H3
InChIKeyISNJMSSKRUMNRK-UHFFFAOYSA-N
MW202.06 g/mol
LogP1.08
Rot. Bonds2

About 2-(1,1-dichloroethylsulfonyl)acetonitrile

2-(1,1-dichloroethylsulfonyl)acetonitrile (PubChem CID 141474590) has the molecular formula C4H5Cl2NO2S and a molecular weight of 202.06 g/mol. Its IUPAC name is 2-(1,1-dichloroethylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,1-dichloroethylsulfonyl)acetonitrile
PubChem CID141474590
Molecular FormulaC4H5Cl2NO2S
Molecular Weight202.06 g/mol
Exact Mass200.94
IUPAC Name2-(1,1-dichloroethylsulfonyl)acetonitrile
SMILESCC(Cl)(Cl)S(=O)(=O)CC#N
InChIInChI=1S/C4H5Cl2NO2S/c1-4(5,6)10(8,9)3-2-7/h3H2,1H3
InChIKeyISNJMSSKRUMNRK-UHFFFAOYSA-N
XLogP1.08
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.06
LogP ≤ 51.08
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-(1,1-dichloroethylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,1-dichloroethylsulfonyl)acetonitrile (CID 141474590) is 2-(1,1-dichloroethylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,1-dichloroethylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,1-dichloroethylsulfonyl)acetonitrile is CC(Cl)(Cl)S(=O)(=O)CC#N.
What is the InChIKey of 2-(1,1-dichloroethylsulfonyl)acetonitrile?
The InChIKey is ISNJMSSKRUMNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl2NO2S/c1-4(5,6)10(8,9)3-2-7/h3H2,1H3.
What are the key properties of 2-(1,1-dichloroethylsulfonyl)acetonitrile?
2-(1,1-dichloroethylsulfonyl)acetonitrile has a molecular weight of 202.06 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dichloroethylsulfonyl)acetonitrile is sourced from PubChem (CID 141474590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).