2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile

C10H20N2O2S — CID 65253811

IUPAC2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
SMILESCC(C)(C#N)CCCNCCS(C)(=O)=O
InChIInChI=1S/C10H20N2O2S/c1-10(2,9-11)5-4-6-12-7-8-15(3,13)14/h12H,4-8H2,1-3H3
InChIKeyYZRRIBFSIZBCGN-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.95
Rot. Bonds7

About 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile

2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile (PubChem CID 65253811) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
PubChem CID65253811
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile
SMILESCC(C)(C#N)CCCNCCS(C)(=O)=O
InChIInChI=1S/C10H20N2O2S/c1-10(2,9-11)5-4-6-12-7-8-15(3,13)14/h12H,4-8H2,1-3H3
InChIKeyYZRRIBFSIZBCGN-UHFFFAOYSA-N
XLogP0.95
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.95
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

5-(ethylamino)-2,2-dimethylpentanenitrile
CID 65256305
2,2-dimethyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
CID 65257823
N'-tert-butyl-N-(2-methylsulfonylethyl)propane-1,3-diamine
CID 115577345
5-ethylsulfonyl-2,2-dimethylpentanenitrile
CID 65263387
2-[(4-cyano-4-methylpentyl)amino]acetamide
CID 65256262
5-(3-ethoxypropylamino)-2,2-dimethylpentanenitrile
CID 65256696
3-[2-[(4-cyano-4-methylpentyl)amino]ethyl]-1,1-dimethylurea
CID 83121552
3-[(4-cyano-4-methylpentyl)amino]-N,N-diethylpropanamide
CID 113411328
5-[2-(2-hydroxyethoxy)ethylamino]-2,2-dimethylpentanenitrile
CID 65254266
5-[2-[ethyl(propyl)amino]ethylamino]-2,2-dimethylpentanenitrile
CID 114133524
N-(2-methylsulfonylethyl)nonan-1-amine
CID 60918921
4-(hexylamino)-2,2-dimethylbutanenitrile
CID 65253637

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile (CID 65253811) is 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile is CC(C)(C#N)CCCNCCS(C)(=O)=O.
What is the InChIKey of 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile?
The InChIKey is YZRRIBFSIZBCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-10(2,9-11)5-4-6-12-7-8-15(3,13)14/h12H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile?
2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile has a molecular weight of 232.35 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methylsulfonylethylamino)pentanenitrile is sourced from PubChem (CID 65253811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).