2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile

C15H22N2S — CID 115129723

IUPAC2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile
SMILESCCSc1ccc(CCN(C)C(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2S/c1-5-18-14-8-6-13(7-9-14)10-11-17(4)15(2,3)12-16/h6-9H,5,10-11H2,1-4H3
InChIKeyVGKSXKZBVXAUAW-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.58
Rot. Bonds6

About 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile

2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile (PubChem CID 115129723) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile
PubChem CID115129723
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile
SMILESCCSc1ccc(CCN(C)C(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2S/c1-5-18-14-8-6-13(7-9-14)10-11-17(4)15(2,3)12-16/h6-9H,5,10-11H2,1-4H3
InChIKeyVGKSXKZBVXAUAW-UHFFFAOYSA-N
XLogP3.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromophenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129670
2-[2-(4-ethoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129696
2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129671
2-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]propanenitrile
CID 82282650
2-methyl-2-[methyl(2-naphthalen-2-ylethyl)amino]propanenitrile
CID 115129759
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]acetic acid
CID 115005512
N-[2-(4-ethylsulfanylphenyl)ethyl]-N-methylacetamide
CID 115191334
1-[2-(4-ethylsulfanylphenyl)ethyl]-1-methylurea
CID 115168679
4-(4-ethylsulfanylphenyl)-2-methylbutan-2-ol
CID 96659553
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
1-but-3-ynyl-4-ethylsulfanylbenzene
CID 83935869
2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile
CID 116909818

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile (CID 115129723) is 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile is CCSc1ccc(CCN(C)C(C)(C)C#N)cc1.
What is the InChIKey of 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile?
The InChIKey is VGKSXKZBVXAUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-5-18-14-8-6-13(7-9-14)10-11-17(4)15(2,3)12-16/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile?
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile has a molecular weight of 262.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 115129723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).