4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile

C8H16N2OS — CID 63053523

IUPAC4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCSCCOC
InChIInChI=1S/C8H16N2OS/c1-10-8(7-9)3-5-12-6-4-11-2/h8,10H,3-6H2,1-2H3
InChIKeyJPXJLXKGUIZQRC-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.87
Rot. Bonds7

About 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile

4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile (PubChem CID 63053523) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile
PubChem CID63053523
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCSCCOC
InChIInChI=1S/C8H16N2OS/c1-10-8(7-9)3-5-12-6-4-11-2/h8,10H,3-6H2,1-2H3
InChIKeyJPXJLXKGUIZQRC-UHFFFAOYSA-N
XLogP0.87
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile?
The IUPAC name of 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile (CID 63053523) is 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile?
The canonical SMILES for 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile is CNC(C#N)CCSCCOC.
What is the InChIKey of 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile?
The InChIKey is JPXJLXKGUIZQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-10-8(7-9)3-5-12-6-4-11-2/h8,10H,3-6H2,1-2H3.
What are the key properties of 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile?
4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile has a molecular weight of 188.30 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanenitrile is sourced from PubChem (CID 63053523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).