2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile

C13H24N2S — CID 106427561

IUPAC2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile
SMILESC=CCSCCNCCCCC(C)(C)C#N
InChIInChI=1S/C13H24N2S/c1-4-10-16-11-9-15-8-6-5-7-13(2,3)12-14/h4,15H,1,5-11H2,2-3H3
InChIKeyYSJGXFRRXFEQOJ-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.22
Rot. Bonds10

About 2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile

2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile (PubChem CID 106427561) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile
PubChem CID106427561
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile
SMILESC=CCSCCNCCCCC(C)(C)C#N
InChIInChI=1S/C13H24N2S/c1-4-10-16-11-9-15-8-6-5-7-13(2,3)12-14/h4,15H,1,5-11H2,2-3H3
InChIKeyYSJGXFRRXFEQOJ-UHFFFAOYSA-N
XLogP3.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.22
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-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile (CID 106427561) is 2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile is C=CCSCCNCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile?
The InChIKey is YSJGXFRRXFEQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-4-10-16-11-9-15-8-6-5-7-13(2,3)12-14/h4,15H,1,5-11H2,2-3H3.
What are the key properties of 2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile?
2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile has a molecular weight of 240.42 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-prop-2-enylsulfanylethylamino)hexanenitrile is sourced from PubChem (CID 106427561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).