2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile

C13H24N2OS — CID 106805384

IUPAC2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile
SMILESCCC(C#N)(CCCSC1CCOCC1)NC
InChIInChI=1S/C13H24N2OS/c1-3-13(11-14,15-2)7-4-10-17-12-5-8-16-9-6-12/h12,15H,3-10H2,1-2H3
InChIKeyZWMCIKNBYYGGSR-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.57
Rot. Bonds7

About 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile

2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile (PubChem CID 106805384) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile
PubChem CID106805384
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile
SMILESCCC(C#N)(CCCSC1CCOCC1)NC
InChIInChI=1S/C13H24N2OS/c1-3-13(11-14,15-2)7-4-10-17-12-5-8-16-9-6-12/h12,15H,3-10H2,1-2H3
InChIKeyZWMCIKNBYYGGSR-UHFFFAOYSA-N
XLogP2.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.57
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-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile
CID 106805261
2-(ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanenitrile
CID 62991048
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
4-(oxan-4-ylsulfanyl)butanenitrile
CID 62995537
N-methyl-2-(oxan-4-ylsulfanyl)ethanamine
CID 62991941
2-ethyl-2-(methylamino)-5-(3-morpholin-4-ylpyrrolidin-1-yl)pentanenitrile
CID 106803612
2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
CID 106805009
N-[2-(oxan-4-ylsulfanyl)ethyl]butan-1-amine
CID 62990893
N-ethyl-4-(oxan-4-ylsulfanyl)butan-1-amine
CID 62991609
N-[2-(oxan-4-ylsulfanyl)ethyl]pentan-1-amine
CID 62989640
2-(cyclopropylamino)-2-ethyl-5-methylsulfanylpentanenitrile
CID 106805271
5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106805479

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile?
The IUPAC name of 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile (CID 106805384) is 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile is CCC(C#N)(CCCSC1CCOCC1)NC.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile?
The InChIKey is ZWMCIKNBYYGGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-3-13(11-14,15-2)7-4-10-17-12-5-8-16-9-6-12/h12,15H,3-10H2,1-2H3.
What are the key properties of 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile?
2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile has a molecular weight of 256.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile is sourced from PubChem (CID 106805384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).