1-propylsulfonylpiperidine-4-carbonitrile

C9H16N2O2S — CID 39243654

IUPAC1-propylsulfonylpiperidine-4-carbonitrile
SMILESCCCS(=O)(=O)N1CCC(C#N)CC1
InChIInChI=1S/C9H16N2O2S/c1-2-7-14(12,13)11-5-3-9(8-10)4-6-11/h9H,2-7H2,1H3
InChIKeyLLLSFKQDORMHHN-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.96
Rot. Bonds3

About 1-propylsulfonylpiperidine-4-carbonitrile

1-propylsulfonylpiperidine-4-carbonitrile (PubChem CID 39243654) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-propylsulfonylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-propylsulfonylpiperidine-4-carbonitrile
PubChem CID39243654
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name1-propylsulfonylpiperidine-4-carbonitrile
SMILESCCCS(=O)(=O)N1CCC(C#N)CC1
InChIInChI=1S/C9H16N2O2S/c1-2-7-14(12,13)11-5-3-9(8-10)4-6-11/h9H,2-7H2,1H3
InChIKeyLLLSFKQDORMHHN-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 1-propylsulfonylpiperidine-4-carbonitrile?
The IUPAC name of 1-propylsulfonylpiperidine-4-carbonitrile (CID 39243654) is 1-propylsulfonylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-propylsulfonylpiperidine-4-carbonitrile?
The canonical SMILES for 1-propylsulfonylpiperidine-4-carbonitrile is CCCS(=O)(=O)N1CCC(C#N)CC1.
What is the InChIKey of 1-propylsulfonylpiperidine-4-carbonitrile?
The InChIKey is LLLSFKQDORMHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-2-7-14(12,13)11-5-3-9(8-10)4-6-11/h9H,2-7H2,1H3.
What are the key properties of 1-propylsulfonylpiperidine-4-carbonitrile?
1-propylsulfonylpiperidine-4-carbonitrile 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 1-propylsulfonylpiperidine-4-carbonitrile is sourced from PubChem (CID 39243654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).