2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile

C12H22N2OS — CID 62991048

IUPAC2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile
SMILESCCNC(C)(C#N)CCSC1CCOCC1
InChIInChI=1S/C12H22N2OS/c1-3-14-12(2,10-13)6-9-16-11-4-7-15-8-5-11/h11,14H,3-9H2,1-2H3
InChIKeyDYJWYKQROFYYPB-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.18
Rot. Bonds6

About 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile

2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile (PubChem CID 62991048) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile
PubChem CID62991048
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile
SMILESCCNC(C)(C#N)CCSC1CCOCC1
InChIInChI=1S/C12H22N2OS/c1-3-14-12(2,10-13)6-9-16-11-4-7-15-8-5-11/h11,14H,3-9H2,1-2H3
InChIKeyDYJWYKQROFYYPB-UHFFFAOYSA-N
XLogP2.18
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile 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-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile (CID 62991048) is 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile is CCNC(C)(C#N)CCSC1CCOCC1.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile?
The InChIKey is DYJWYKQROFYYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-3-14-12(2,10-13)6-9-16-11-4-7-15-8-5-11/h11,14H,3-9H2,1-2H3.
What are the key properties of 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile?
2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile has a molecular weight of 242.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile is sourced from PubChem (CID 62991048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).