2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile

C14H13N3S — CID 116833292

IUPAC2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile
SMILESCCSc1ccc(C(C#N)c2ccncn2)cc1
InChIInChI=1S/C14H13N3S/c1-2-18-12-5-3-11(4-6-12)13(9-15)14-7-8-16-10-17-14/h3-8,10,13H,2H2,1H3
InChIKeySTRXTKGEYJNZKZ-UHFFFAOYSA-N
MW255.35 g/mol
LogP3.24
Rot. Bonds4

About 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile

2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile (PubChem CID 116833292) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile
PubChem CID116833292
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile
SMILESCCSc1ccc(C(C#N)c2ccncn2)cc1
InChIInChI=1S/C14H13N3S/c1-2-18-12-5-3-11(4-6-12)13(9-15)14-7-8-16-10-17-14/h3-8,10,13H,2H2,1H3
InChIKeySTRXTKGEYJNZKZ-UHFFFAOYSA-N
XLogP3.24
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile (CID 116833292) is 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile is CCSc1ccc(C(C#N)c2ccncn2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile?
The InChIKey is STRXTKGEYJNZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c1-2-18-12-5-3-11(4-6-12)13(9-15)14-7-8-16-10-17-14/h3-8,10,13H,2H2,1H3.
What are the key properties of 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile?
2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile has a molecular weight of 255.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-2-pyrimidin-4-ylacetonitrile is sourced from PubChem (CID 116833292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).