2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile

C9H16N2O3S — CID 55208108

IUPAC2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCCCC1CCO
InChIInChI=1S/C9H16N2O3S/c10-5-8-15(13,14)11-6-2-1-3-9(11)4-7-12/h9,12H,1-4,6-8H2
InChIKeyQQBAZOHYAFIZBU-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.08
Rot. Bonds4

About 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile

2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile (PubChem CID 55208108) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile
PubChem CID55208108
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCCCC1CCO
InChIInChI=1S/C9H16N2O3S/c10-5-8-15(13,14)11-6-2-1-3-9(11)4-7-12/h9,12H,1-4,6-8H2
InChIKeyQQBAZOHYAFIZBU-UHFFFAOYSA-N
XLogP0.08
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile?
The IUPAC name of 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile (CID 55208108) is 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile?
The canonical SMILES for 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile is N#CCS(=O)(=O)N1CCCCC1CCO.
What is the InChIKey of 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile?
The InChIKey is QQBAZOHYAFIZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c10-5-8-15(13,14)11-6-2-1-3-9(11)4-7-12/h9,12H,1-4,6-8H2.
What are the key properties of 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile?
2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile has a molecular weight of 232.30 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylacetonitrile is sourced from PubChem (CID 55208108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).