2-ethylsulfonylacetonitrile

C4H7NO2S — CID 18790956

IUPAC2-ethylsulfonylacetonitrile
SMILESCCS(=O)(=O)CC#N
InChIInChI=1S/C4H7NO2S/c1-2-8(6,7)4-3-5/h2,4H2,1H3
InChIKeyUMCQAGDGGSOQGK-UHFFFAOYSA-N
MW133.17 g/mol
LogP-0.06
Rot. Bonds2

About 2-ethylsulfonylacetonitrile

2-ethylsulfonylacetonitrile (PubChem CID 18790956) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is 2-ethylsulfonylacetonitrile.

Molecular Properties

Compound Name2-ethylsulfonylacetonitrile
PubChem CID18790956
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC Name2-ethylsulfonylacetonitrile
SMILESCCS(=O)(=O)CC#N
InChIInChI=1S/C4H7NO2S/c1-2-8(6,7)4-3-5/h2,4H2,1H3
InChIKeyUMCQAGDGGSOQGK-UHFFFAOYSA-N
XLogP-0.06
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylacetonitrile?
The IUPAC name of 2-ethylsulfonylacetonitrile (CID 18790956) is 2-ethylsulfonylacetonitrile.
What is the SMILES notation for 2-ethylsulfonylacetonitrile?
The canonical SMILES for 2-ethylsulfonylacetonitrile is CCS(=O)(=O)CC#N.
What is the InChIKey of 2-ethylsulfonylacetonitrile?
The InChIKey is UMCQAGDGGSOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c1-2-8(6,7)4-3-5/h2,4H2,1H3.
What are the key properties of 2-ethylsulfonylacetonitrile?
2-ethylsulfonylacetonitrile has a molecular weight of 133.17 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylacetonitrile is sourced from PubChem (CID 18790956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).