2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile

C8H14N2OS — CID 79326892

IUPAC2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile
SMILESCNC(C#N)CCSC1COC1
InChIInChI=1S/C8H14N2OS/c1-10-7(4-9)2-3-12-8-5-11-6-8/h7-8,10H,2-3,5-6H2,1H3
InChIKeyODYKQBPAIJHLLL-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.62
Rot. Bonds5

About 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile

2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile (PubChem CID 79326892) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile
PubChem CID79326892
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile
SMILESCNC(C#N)CCSC1COC1
InChIInChI=1S/C8H14N2OS/c1-10-7(4-9)2-3-12-8-5-11-6-8/h7-8,10H,2-3,5-6H2,1H3
InChIKeyODYKQBPAIJHLLL-UHFFFAOYSA-N
XLogP0.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methoxyethylsulfanyl)-2-(methylamino)propanenitrile
CID 61920701
2-(Ethylamino)-3-(2-methoxyethylsulfanyl)propanenitrile
CID 61920702
3-(2-Methoxyethylsulfanyl)-2-(propylamino)propanenitrile
CID 61920703
3-(2-Methoxyethylsulfanyl)-2-(propan-2-ylamino)propanenitrile
CID 61920704
2-(Cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanenitrile
CID 61920911
4-(2-Methoxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 61928981
4-(2-Methoxyethylsulfanyl)-2-(propylamino)butanenitrile
CID 63053172
2-(Ethylamino)-4-(2-methoxyethylsulfanyl)butanenitrile
CID 63053173
2-(Cyclopropylamino)-4-(2-methoxyethylsulfanyl)butanenitrile
CID 63053345
4-(2-Methoxyethylsulfanyl)-2-(methylamino)butanenitrile
CID 63053523
4-(2-Methoxyethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
CID 63053525
2-Amino-4-(2-methoxyethylsulfanyl)butanenitrile
CID 63053697

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile?
The IUPAC name of 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile (CID 79326892) is 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile?
The canonical SMILES for 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile is CNC(C#N)CCSC1COC1.
What is the InChIKey of 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile?
The InChIKey is ODYKQBPAIJHLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-10-7(4-9)2-3-12-8-5-11-6-8/h7-8,10H,2-3,5-6H2,1H3.
What are the key properties of 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile?
2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile has a molecular weight of 186.28 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile is sourced from PubChem (CID 79326892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).