2-(tert-butylamino)-4-methylsulfinylbutanenitrile

C9H18N2OS — CID 20825464

IUPAC2-(tert-butylamino)-4-methylsulfinylbutanenitrile
SMILESCS(=O)CCC(C#N)NC(C)(C)C
InChIInChI=1S/C9H18N2OS/c1-9(2,3)11-8(7-10)5-6-13(4)12/h8,11H,5-6H2,1-4H3
InChIKeyGSMJYPCKMZXZPK-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.04
Rot. Bonds4

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

2-(tert-butylamino)-4-methylsulfinylbutanenitrile (PubChem CID 20825464) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-methylsulfinylbutanenitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-4-methylsulfinylbutanenitrile
PubChem CID20825464
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-(tert-butylamino)-4-methylsulfinylbutanenitrile
SMILESCS(=O)CCC(C#N)NC(C)(C)C
InChIInChI=1S/C9H18N2OS/c1-9(2,3)11-8(7-10)5-6-13(4)12/h8,11H,5-6H2,1-4H3
InChIKeyGSMJYPCKMZXZPK-UHFFFAOYSA-N
XLogP1.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-methylsulfinylbutanenitrile?
The IUPAC name of 2-(tert-butylamino)-4-methylsulfinylbutanenitrile (CID 20825464) is 2-(tert-butylamino)-4-methylsulfinylbutanenitrile.
What is the SMILES notation for 2-(tert-butylamino)-4-methylsulfinylbutanenitrile?
The canonical SMILES for 2-(tert-butylamino)-4-methylsulfinylbutanenitrile is CS(=O)CCC(C#N)NC(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-4-methylsulfinylbutanenitrile?
The InChIKey is GSMJYPCKMZXZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-9(2,3)11-8(7-10)5-6-13(4)12/h8,11H,5-6H2,1-4H3.
What are the key properties of 2-(tert-butylamino)-4-methylsulfinylbutanenitrile?
2-(tert-butylamino)-4-methylsulfinylbutanenitrile has a molecular weight of 202.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-methylsulfinylbutanenitrile is sourced from PubChem (CID 20825464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).