2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile

C12H22N2S — CID 106428130

IUPAC2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile
SMILESC=CCSCCNCCCC(C)(C)C#N
InChIInChI=1S/C12H22N2S/c1-4-9-15-10-8-14-7-5-6-12(2,3)11-13/h4,14H,1,5-10H2,2-3H3
InChIKeyDDDXNJSZTIGISP-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.83
Rot. Bonds9

About 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile

2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile (PubChem CID 106428130) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile
PubChem CID106428130
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile
SMILESC=CCSCCNCCCC(C)(C)C#N
InChIInChI=1S/C12H22N2S/c1-4-9-15-10-8-14-7-5-6-12(2,3)11-13/h4,14H,1,5-10H2,2-3H3
InChIKeyDDDXNJSZTIGISP-UHFFFAOYSA-N
XLogP2.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile (CID 106428130) is 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile is C=CCSCCNCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
The InChIKey is DDDXNJSZTIGISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-4-9-15-10-8-14-7-5-6-12(2,3)11-13/h4,14H,1,5-10H2,2-3H3.
What are the key properties of 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile has a molecular weight of 226.39 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanenitrile is sourced from PubChem (CID 106428130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).