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

C13H22N2S — CID 106428439

IUPAC2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile
SMILESC#CCSCCNCCCCC(C)(C)C#N
InChIInChI=1S/C13H22N2S/c1-4-10-16-11-9-15-8-6-5-7-13(2,3)12-14/h1,15H,5-11H2,2-3H3
InChIKeyLJFMWSADQCYNBS-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.66
Rot. Bonds9

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

2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile (PubChem CID 106428439) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile
PubChem CID106428439
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile
SMILESC#CCSCCNCCCCC(C)(C)C#N
InChIInChI=1S/C13H22N2S/c1-4-10-16-11-9-15-8-6-5-7-13(2,3)12-14/h1,15H,5-11H2,2-3H3
InChIKeyLJFMWSADQCYNBS-UHFFFAOYSA-N
XLogP2.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile
CID 106428735
4-(hexylamino)-2,2-dimethylbutanenitrile
CID 65253637
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
CID 106310264
4-(6-hydroxyhexylamino)-2,2-dimethylbutanenitrile
CID 107851566
2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
CID 106427918
6-(2-cyclopropylethylamino)-2,2-dimethylhexanenitrile
CID 106709405
6-(2,2-dimethylbutylamino)-2,2-dimethylhexanenitrile
CID 106709688
5-(ethylamino)-2,2-dimethylpentanenitrile
CID 65256305
4-[3-(diethylamino)propylamino]-2,2-dimethylbutanenitrile
CID 65248790
6-(2-ethylbutylamino)-2,2-dimethylhexanenitrile
CID 106709649
6-(1-ethylsulfanylpropan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709639
2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428755

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile (CID 106428439) is 2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile is C#CCSCCNCCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile?
The InChIKey is LJFMWSADQCYNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-4-10-16-11-9-15-8-6-5-7-13(2,3)12-14/h1,15H,5-11H2,2-3H3.
What are the key properties of 2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile?
2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile has a molecular weight of 238.40 g/mol, XLogP of 2.66, 9 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-ynylsulfanylethylamino)hexanenitrile is sourced from PubChem (CID 106428439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).