2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile

C11H20N2S — CID 106427918

IUPAC2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
SMILESC=CCSCCNCCC(C)(C)C#N
InChIInChI=1S/C11H20N2S/c1-4-8-14-9-7-13-6-5-11(2,3)10-12/h4,13H,1,5-9H2,2-3H3
InChIKeyJCLOUDWPSKJVOI-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.44
Rot. Bonds8

About 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile

2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile (PubChem CID 106427918) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
PubChem CID106427918
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
SMILESC=CCSCCNCCC(C)(C)C#N
InChIInChI=1S/C11H20N2S/c1-4-8-14-9-7-13-6-5-11(2,3)10-12/h4,13H,1,5-9H2,2-3H3
InChIKeyJCLOUDWPSKJVOI-UHFFFAOYSA-N
XLogP2.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.44
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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Related Compounds

2-ethylsulfanyl-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 104668793
2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile
CID 106428735
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
CID 106310264
2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile
CID 106428439
3,3,3-trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile
CID 106427991
N'-hydroxy-2,2-dimethyl-5-(2-prop-2-enylsulfanylethylamino)pentanimidamide
CID 106429128
2-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106428124
methyl 2,2-dimethyl-3-(2-prop-2-enylsulfanylethylamino)propanoate
CID 106427471
4-(hexylamino)-2,2-dimethylbutanenitrile
CID 65253637
2-butoxy-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 106427700
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanenitrile
CID 106146761
4-(6-hydroxyhexylamino)-2,2-dimethylbutanenitrile
CID 107851566

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile (CID 106427918) is 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile is C=CCSCCNCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile?
The InChIKey is JCLOUDWPSKJVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-4-8-14-9-7-13-6-5-11(2,3)10-12/h4,13H,1,5-9H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile?
2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile has a molecular weight of 212.36 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile is sourced from PubChem (CID 106427918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).