2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile

C9H16N2O2S — CID 130674135

IUPAC2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile
SMILESCS(=O)(=O)CC1CCN(CC#N)CC1
InChIInChI=1S/C9H16N2O2S/c1-14(12,13)8-9-2-5-11(6-3-9)7-4-10/h9H,2-3,5-8H2,1H3
InChIKeyWZNMARCKORBIFN-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.27
Rot. Bonds3

About 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile

2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile (PubChem CID 130674135) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile
PubChem CID130674135
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile
SMILESCS(=O)(=O)CC1CCN(CC#N)CC1
InChIInChI=1S/C9H16N2O2S/c1-14(12,13)8-9-2-5-11(6-3-9)7-4-10/h9H,2-3,5-8H2,1H3
InChIKeyWZNMARCKORBIFN-UHFFFAOYSA-N
XLogP0.27
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 ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Isobutylsulfonyl)piperidine-4-carbonitrile
CID 62733881
1-(2,4-Dimethylpentyl)-4-(2-methylsulfonylethyl)piperazine
CID 121521066
3-(3-Fluoro-4-methylpiperidin-1-yl)-1,1-dioxothietane-3-carbonitrile
CID 178125333
1-(3-Methyl-1-methylsulfonylbutan-2-yl)piperidine
CID 134992857
1-[1-(3-Methylbutylsulfonyl)pentan-2-yl]piperidine
CID 9860773
5-(1-Piperidyl)pentyl isopentyl sulfone
CID 18965255
3-(1-Piperidyl)propyl isopentyl sulfone
CID 18965292
1,1,3-Trimethyl-5-(methylsulfonylmethyl)piperidin-1-ium
CID 20632595
4-Methyl-1-(2-methylsulfonylethyl)piperidine
CID 20752926
1-(2-Methylsulfonylethyl)-4-propylpiperidine
CID 20767699
1-(4-Methylpentyl)-4-(2-methylsulfonylethyl)piperazine
CID 20811799
4-(2-Methylpropyl)-1-(2-methylsulfonylethyl)piperidine
CID 20811833

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile (CID 130674135) is 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile is CS(=O)(=O)CC1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile?
The InChIKey is WZNMARCKORBIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-14(12,13)8-9-2-5-11(6-3-9)7-4-10/h9H,2-3,5-8H2,1H3.
What are the key properties of 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile?
2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile has a molecular weight of 216.31 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylsulfonylmethyl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 130674135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).