2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile

C12H24N2OS — CID 106805056

IUPAC2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCSCCO)NC(C)C
InChIInChI=1S/C12H24N2OS/c1-4-12(10-13,14-11(2)3)6-5-8-16-9-7-15/h11,14-15H,4-9H2,1-3H3
InChIKeyGYUUKHKVIDGJNV-UHFFFAOYSA-N
MW244.40 g/mol
LogP2.16
Rot. Bonds9

About 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile

2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile (PubChem CID 106805056) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
PubChem CID106805056
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCSCCO)NC(C)C
InChIInChI=1S/C12H24N2OS/c1-4-12(10-13,14-11(2)3)6-5-8-16-9-7-15/h11,14-15H,4-9H2,1-3H3
InChIKeyGYUUKHKVIDGJNV-UHFFFAOYSA-N
XLogP2.16
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile
CID 106805061
2-ethyl-5-[ethyl(methyl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106802964
2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
CID 106805009
2-ethyl-5-[ethyl(propan-2-yl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106802974
5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106805479
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 106805276
2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile
CID 107755114
2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
CID 106804907
2-ethyl-5-[methyl(3-methylbutan-2-yl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 106803055
2-ethyl-5-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 106805102
5-[cyclopropyl(propyl)amino]-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106803009

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile (CID 106805056) is 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile is CCC(C#N)(CCCSCCO)NC(C)C.
What is the InChIKey of 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is GYUUKHKVIDGJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-4-12(10-13,14-11(2)3)6-5-8-16-9-7-15/h11,14-15H,4-9H2,1-3H3.
What are the key properties of 2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile?
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 244.40 g/mol, XLogP of 2.16, 9 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-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 106805056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).