3-(1-methylsulfonylpiperidin-3-yl)propanenitrile

C9H16N2O2S — CID 79621948

IUPAC3-(1-methylsulfonylpiperidin-3-yl)propanenitrile
SMILESCS(=O)(=O)N1CCCC(CCC#N)C1
InChIInChI=1S/C9H16N2O2S/c1-14(12,13)11-7-3-5-9(8-11)4-2-6-10/h9H,2-5,7-8H2,1H3
InChIKeyQBSRDLNJACFFNG-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.96
Rot. Bonds3

About 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile

3-(1-methylsulfonylpiperidin-3-yl)propanenitrile (PubChem CID 79621948) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(1-methylsulfonylpiperidin-3-yl)propanenitrile
PubChem CID79621948
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-(1-methylsulfonylpiperidin-3-yl)propanenitrile
SMILESCS(=O)(=O)N1CCCC(CCC#N)C1
InChIInChI=1S/C9H16N2O2S/c1-14(12,13)11-7-3-5-9(8-11)4-2-6-10/h9H,2-5,7-8H2,1H3
InChIKeyQBSRDLNJACFFNG-UHFFFAOYSA-N
XLogP0.96
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile?
The IUPAC name of 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile (CID 79621948) is 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile.
What is the SMILES notation for 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile?
The canonical SMILES for 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile is CS(=O)(=O)N1CCCC(CCC#N)C1.
What is the InChIKey of 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile?
The InChIKey is QBSRDLNJACFFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-14(12,13)11-7-3-5-9(8-11)4-2-6-10/h9H,2-5,7-8H2,1H3.
What are the key properties of 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile?
3-(1-methylsulfonylpiperidin-3-yl)propanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpiperidin-3-yl)propanenitrile is sourced from PubChem (CID 79621948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).