4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile

C12H22N2O2S — CID 123928760

IUPAC4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile
SMILESCCCC(C)N1CCC(C#N)(S(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O2S/c1-4-5-11(2)14-8-6-12(10-13,7-9-14)17(3,15)16/h11H,4-9H2,1-3H3
InChIKeyZMZODPDUAGLSQQ-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.58
Rot. Bonds4

About 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile

4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile (PubChem CID 123928760) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile
PubChem CID123928760
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile
SMILESCCCC(C)N1CCC(C#N)(S(C)(=O)=O)CC1
InChIInChI=1S/C12H22N2O2S/c1-4-5-11(2)14-8-6-12(10-13,7-9-14)17(3,15)16/h11H,4-9H2,1-3H3
InChIKeyZMZODPDUAGLSQQ-UHFFFAOYSA-N
XLogP1.58
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile (CID 123928760) is 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile is CCCC(C)N1CCC(C#N)(S(C)(=O)=O)CC1.
What is the InChIKey of 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile?
The InChIKey is ZMZODPDUAGLSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-5-11(2)14-8-6-12(10-13,7-9-14)17(3,15)16/h11H,4-9H2,1-3H3.
What are the key properties of 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile?
4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile has a molecular weight of 258.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-pentan-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 123928760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).