5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile

C11H22N2O2S — CID 115653244

IUPAC5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
SMILESCCS(=O)(=O)CCNCC(C)(C)CCC#N
InChIInChI=1S/C11H22N2O2S/c1-4-16(14,15)9-8-13-10-11(2,3)6-5-7-12/h13H,4-6,8-10H2,1-3H3
InChIKeyOALCFKIOHXOCLX-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.34
Rot. Bonds8

About 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile

5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile (PubChem CID 115653244) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
PubChem CID115653244
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
SMILESCCS(=O)(=O)CCNCC(C)(C)CCC#N
InChIInChI=1S/C11H22N2O2S/c1-4-16(14,15)9-8-13-10-11(2,3)6-5-7-12/h13H,4-6,8-10H2,1-3H3
InChIKeyOALCFKIOHXOCLX-UHFFFAOYSA-N
XLogP1.34
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-2,2-dimethyl-N-propylbutan-1-amine
CID 62724939
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
CID 116642917
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973
4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
CID 115653050
4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile
CID 115651688
4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
N-ethyl-4-ethylsulfonyl-2,2-dimethylbutan-1-amine
CID 62724123
4-chloro-N-(3-ethylsulfonylpropyl)-2,2-dimethylbutan-1-amine
CID 106140512
4-ethylsulfonyl-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 62726162
5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile
CID 115653005
5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-dimethylpentanenitrile
CID 115651171

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile?
The IUPAC name of 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile (CID 115653244) is 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile is CCS(=O)(=O)CCNCC(C)(C)CCC#N.
What is the InChIKey of 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile?
The InChIKey is OALCFKIOHXOCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-4-16(14,15)9-8-13-10-11(2,3)6-5-7-12/h13H,4-6,8-10H2,1-3H3.
What are the key properties of 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile?
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile has a molecular weight of 246.38 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 115653244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).