4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile

C10H20N2OS — CID 63053172

IUPAC4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSCCOC
InChIInChI=1S/C10H20N2OS/c1-3-5-12-10(9-11)4-7-14-8-6-13-2/h10,12H,3-8H2,1-2H3
InChIKeyNMKQBPPVIUYSQH-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.65
Rot. Bonds9

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

4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile (PubChem CID 63053172) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile
PubChem CID63053172
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSCCOC
InChIInChI=1S/C10H20N2OS/c1-3-5-12-10(9-11)4-7-14-8-6-13-2/h10,12H,3-8H2,1-2H3
InChIKeyNMKQBPPVIUYSQH-UHFFFAOYSA-N
XLogP1.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.65
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-(propylamino)butanenitrile?
The IUPAC name of 4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile (CID 63053172) is 4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile is CCCNC(C#N)CCSCCOC.
What is the InChIKey of 4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile?
The InChIKey is NMKQBPPVIUYSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-3-5-12-10(9-11)4-7-14-8-6-13-2/h10,12H,3-8H2,1-2H3.
What are the key properties of 4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile?
4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile has a molecular weight of 216.35 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanyl)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63053172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).