1-methylsulfonylpiperidine-4-carbonitrile

C7H12N2O2S — CID 22733313

IUPAC1-methylsulfonylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCC(C#N)CC1
InChIInChI=1S/C7H12N2O2S/c1-12(10,11)9-4-2-7(6-8)3-5-9/h7H,2-5H2,1H3
InChIKeyLZPNPUNUFAYEIE-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.18
Rot. Bonds1

About 1-methylsulfonylpiperidine-4-carbonitrile

1-methylsulfonylpiperidine-4-carbonitrile (PubChem CID 22733313) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-methylsulfonylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-methylsulfonylpiperidine-4-carbonitrile
PubChem CID22733313
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name1-methylsulfonylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCC(C#N)CC1
InChIInChI=1S/C7H12N2O2S/c1-12(10,11)9-4-2-7(6-8)3-5-9/h7H,2-5H2,1H3
InChIKeyLZPNPUNUFAYEIE-UHFFFAOYSA-N
XLogP0.18
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpiperidine-4-carbonitrile?
The IUPAC name of 1-methylsulfonylpiperidine-4-carbonitrile (CID 22733313) is 1-methylsulfonylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-methylsulfonylpiperidine-4-carbonitrile?
The canonical SMILES for 1-methylsulfonylpiperidine-4-carbonitrile is CS(=O)(=O)N1CCC(C#N)CC1.
What is the InChIKey of 1-methylsulfonylpiperidine-4-carbonitrile?
The InChIKey is LZPNPUNUFAYEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-12(10,11)9-4-2-7(6-8)3-5-9/h7H,2-5H2,1H3.
What are the key properties of 1-methylsulfonylpiperidine-4-carbonitrile?
1-methylsulfonylpiperidine-4-carbonitrile has a molecular weight of 188.25 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpiperidine-4-carbonitrile is sourced from PubChem (CID 22733313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).