2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile

C12H24N2OS — CID 106805061

IUPAC2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCSCCO
InChIInChI=1S/C12H24N2OS/c1-3-7-14-12(4-2,11-13)6-5-9-16-10-8-15/h14-15H,3-10H2,1-2H3
InChIKeyQUZMQUUGJRQPCN-UHFFFAOYSA-N
MW244.40 g/mol
LogP2.16
Rot. Bonds10

About 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile

2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile (PubChem CID 106805061) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile
PubChem CID106805061
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCSCCO
InChIInChI=1S/C12H24N2OS/c1-3-7-14-12(4-2,11-13)6-5-9-16-10-8-15/h14-15H,3-10H2,1-2H3
InChIKeyQUZMQUUGJRQPCN-UHFFFAOYSA-N
XLogP2.16
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile
CID 107755114
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
CID 106805056
2-ethyl-2-(3-hydroxypropylamino)hexanenitrile
CID 63952049
5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile
CID 106805261
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
2-ethyl-2-(ethylamino)-5-(2-methoxyethylsulfanyl)pentanenitrile
CID 106805031
6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propylamino)hexanenitrile
CID 66128529
2-ethyl-5-(2-methylbutan-2-yloxy)-2-(propylamino)pentanenitrile
CID 106804355
2-ethyl-5-heptoxy-2-(propylamino)pentanenitrile
CID 106804327
2-ethyl-5-octoxy-2-(propylamino)pentanenitrile
CID 106804306
2-ethyl-2-(propylamino)-5-pyridin-2-ylsulfanylpentanenitrile
CID 106805180
2-propyl-2-(propylamino)pentanenitrile
CID 28900772

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile (CID 106805061) is 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile is CCCNC(C#N)(CC)CCCSCCO.
What is the InChIKey of 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile?
The InChIKey is QUZMQUUGJRQPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-3-7-14-12(4-2,11-13)6-5-9-16-10-8-15/h14-15H,3-10H2,1-2H3.
What are the key properties of 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile?
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile has a molecular weight of 244.40 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile is sourced from PubChem (CID 106805061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).