2-piperidin-1-ylsulfonylacetonitrile

C7H12N2O2S — CID 39733771

IUPAC2-piperidin-1-ylsulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCCCC1
InChIInChI=1S/C7H12N2O2S/c8-4-7-12(10,11)9-5-2-1-3-6-9/h1-3,5-7H2
InChIKeyKEGXIDKBFLBUHX-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.33
Rot. Bonds2

About 2-piperidin-1-ylsulfonylacetonitrile

2-piperidin-1-ylsulfonylacetonitrile (PubChem CID 39733771) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-piperidin-1-ylsulfonylacetonitrile.

Molecular Properties

Compound Name2-piperidin-1-ylsulfonylacetonitrile
PubChem CID39733771
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name2-piperidin-1-ylsulfonylacetonitrile
SMILESN#CCS(=O)(=O)N1CCCCC1
InChIInChI=1S/C7H12N2O2S/c8-4-7-12(10,11)9-5-2-1-3-6-9/h1-3,5-7H2
InChIKeyKEGXIDKBFLBUHX-UHFFFAOYSA-N
XLogP0.33
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylsulfonylacetonitrile?
The IUPAC name of 2-piperidin-1-ylsulfonylacetonitrile (CID 39733771) is 2-piperidin-1-ylsulfonylacetonitrile.
What is the SMILES notation for 2-piperidin-1-ylsulfonylacetonitrile?
The canonical SMILES for 2-piperidin-1-ylsulfonylacetonitrile is N#CCS(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-piperidin-1-ylsulfonylacetonitrile?
The InChIKey is KEGXIDKBFLBUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c8-4-7-12(10,11)9-5-2-1-3-6-9/h1-3,5-7H2.
What are the key properties of 2-piperidin-1-ylsulfonylacetonitrile?
2-piperidin-1-ylsulfonylacetonitrile has a molecular weight of 188.25 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylsulfonylacetonitrile is sourced from PubChem (CID 39733771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).