2-(tert-butylamino)-4-methylsulfonylbutanenitrile

C9H18N2O2S — CID 20825465

IUPAC2-(tert-butylamino)-4-methylsulfonylbutanenitrile
SMILESCC(C)(C)NC(C#N)CCS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)11-8(7-10)5-6-14(4,12)13/h8,11H,5-6H2,1-4H3
InChIKeyRJPHUKUXRGFBKY-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.70
Rot. Bonds4

About 2-(tert-butylamino)-4-methylsulfonylbutanenitrile

2-(tert-butylamino)-4-methylsulfonylbutanenitrile (PubChem CID 20825465) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-methylsulfonylbutanenitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-4-methylsulfonylbutanenitrile
PubChem CID20825465
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-(tert-butylamino)-4-methylsulfonylbutanenitrile
SMILESCC(C)(C)NC(C#N)CCS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)11-8(7-10)5-6-14(4,12)13/h8,11H,5-6H2,1-4H3
InChIKeyRJPHUKUXRGFBKY-UHFFFAOYSA-N
XLogP0.70
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(tert-butylamino)-4-methylsulfonylbutanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-methylsulfonylbutanenitrile?
The IUPAC name of 2-(tert-butylamino)-4-methylsulfonylbutanenitrile (CID 20825465) is 2-(tert-butylamino)-4-methylsulfonylbutanenitrile.
What is the SMILES notation for 2-(tert-butylamino)-4-methylsulfonylbutanenitrile?
The canonical SMILES for 2-(tert-butylamino)-4-methylsulfonylbutanenitrile is CC(C)(C)NC(C#N)CCS(C)(=O)=O.
What is the InChIKey of 2-(tert-butylamino)-4-methylsulfonylbutanenitrile?
The InChIKey is RJPHUKUXRGFBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(2,3)11-8(7-10)5-6-14(4,12)13/h8,11H,5-6H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-4-methylsulfonylbutanenitrile?
2-(tert-butylamino)-4-methylsulfonylbutanenitrile has a molecular weight of 218.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-methylsulfonylbutanenitrile is sourced from PubChem (CID 20825465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).