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

C9H16N2O2S — CID 130617291

IUPAC3-(3-methylsulfonylpiperidin-1-yl)propanenitrile
SMILESCS(=O)(=O)C1CCCN(CCC#N)C1
InChIInChI=1S/C9H16N2O2S/c1-14(12,13)9-4-2-6-11(8-9)7-3-5-10/h9H,2-4,6-8H2,1H3
InChIKeyVPINCSPRJFBFOV-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.41
Rot. Bonds3

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

3-(3-methylsulfonylpiperidin-1-yl)propanenitrile (PubChem CID 130617291) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-(3-methylsulfonylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-methylsulfonylpiperidin-1-yl)propanenitrile
PubChem CID130617291
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-(3-methylsulfonylpiperidin-1-yl)propanenitrile
SMILESCS(=O)(=O)C1CCCN(CCC#N)C1
InChIInChI=1S/C9H16N2O2S/c1-14(12,13)9-4-2-6-11(8-9)7-3-5-10/h9H,2-4,6-8H2,1H3
InChIKeyVPINCSPRJFBFOV-UHFFFAOYSA-N
XLogP0.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylsulfonylpiperidin-1-yl)butanenitrile
CID 142708497
3-(3-tert-butylpiperidin-1-yl)propanenitrile
CID 58395073
(2R)-1-(3-methylsulfonylpiperidin-1-yl)propan-2-amine
CID 130715172
1-(2-cyanoethyl)piperidine-3-carboxylic acid
CID 52983711
3-(1-methylpiperidin-3-yl)sulfonylpropanenitrile
CID 116855372
1-propylpiperidine-3-sulfonamide
CID 130991940
3-(3-cyclopentylazetidin-1-yl)propanenitrile
CID 130744042
1-(cyclopentylmethyl)-3-methylsulfonylpyrrolidine
CID 121183164
2-methyl-1-(3-methylsulfonylazepan-1-yl)propan-2-amine;hydrochloride
CID 120858030
3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
CID 94906828
(3S)-1-(2-cyanoethyl)-N-cyclohexylpiperidine-3-carboxamide
CID 94216432
1-tert-butyl-3-methylsulfonylpiperidine
CID 59640673

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpiperidin-1-yl)propanenitrile?
The IUPAC name of 3-(3-methylsulfonylpiperidin-1-yl)propanenitrile (CID 130617291) is 3-(3-methylsulfonylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-methylsulfonylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 3-(3-methylsulfonylpiperidin-1-yl)propanenitrile is CS(=O)(=O)C1CCCN(CCC#N)C1.
What is the InChIKey of 3-(3-methylsulfonylpiperidin-1-yl)propanenitrile?
The InChIKey is VPINCSPRJFBFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-14(12,13)9-4-2-6-11(8-9)7-3-5-10/h9H,2-4,6-8H2,1H3.
What are the key properties of 3-(3-methylsulfonylpiperidin-1-yl)propanenitrile?
3-(3-methylsulfonylpiperidin-1-yl)propanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 130617291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).