2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile

C12H16N2S — CID 116909818

IUPAC2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile
SMILESCCSc1ccc(C(C#N)N(C)C)cc1
InChIInChI=1S/C12H16N2S/c1-4-15-11-7-5-10(6-8-11)12(9-13)14(2)3/h5-8,12H,4H2,1-3H3
InChIKeyQPJXSUDSSXQSEB-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.92
Rot. Bonds4

About 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile

2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile (PubChem CID 116909818) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile
PubChem CID116909818
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile
SMILESCCSc1ccc(C(C#N)N(C)C)cc1
InChIInChI=1S/C12H16N2S/c1-4-15-11-7-5-10(6-8-11)12(9-13)14(2)3/h5-8,12H,4H2,1-3H3
InChIKeyQPJXSUDSSXQSEB-UHFFFAOYSA-N
XLogP2.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylsulfanylphenyl)-N',N'-dimethylmethanediamine
CID 116909120
1-(dimethylamino)-1-(4-ethylsulfanylphenyl)-2-methylpropan-2-ol
CID 116911368
4-(4-ethylsulfanylphenyl)pentanenitrile
CID 83935864
2-cyano-N-(4-ethylsulfanylphenyl)-N-methylbutanamide
CID 115188241
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
N'-cyclopropyl-1-(4-ethylsulfanylphenyl)-N,N-dimethylethane-1,2-diamine
CID 116906127
2-(dimethylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 43802575
2-[2-(4-ethylsulfanylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129723
2-(dipropylamino)-2-(4-methylphenyl)acetonitrile
CID 84756866
1-(4-ethylsulfanylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 112518298
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile
CID 116833292

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile?
The IUPAC name of 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile (CID 116909818) is 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile.
What is the SMILES notation for 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile?
The canonical SMILES for 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile is CCSc1ccc(C(C#N)N(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile?
The InChIKey is QPJXSUDSSXQSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-4-15-11-7-5-10(6-8-11)12(9-13)14(2)3/h5-8,12H,4H2,1-3H3.
What are the key properties of 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile?
2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile has a molecular weight of 220.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(4-ethylsulfanylphenyl)acetonitrile is sourced from PubChem (CID 116909818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).