3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile

C12H9N3OS — CID 1211471

IUPAC3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile
SMILESCSc1nccc(Oc2cccc(C#N)c2)n1
InChIInChI=1S/C12H9N3OS/c1-17-12-14-6-5-11(15-12)16-10-4-2-3-9(7-10)8-13/h2-7H,1H3
InChIKeyUWKDWXPDNZHFKS-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.86
Rot. Bonds3

About 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile

3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile (PubChem CID 1211471) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile
PubChem CID1211471
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile
SMILESCSc1nccc(Oc2cccc(C#N)c2)n1
InChIInChI=1S/C12H9N3OS/c1-17-12-14-6-5-11(15-12)16-10-4-2-3-9(7-10)8-13/h2-7H,1H3
InChIKeyUWKDWXPDNZHFKS-UHFFFAOYSA-N
XLogP2.86
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile?
The IUPAC name of 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile (CID 1211471) is 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile.
What is the SMILES notation for 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile?
The canonical SMILES for 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile is CSc1nccc(Oc2cccc(C#N)c2)n1.
What is the InChIKey of 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile?
The InChIKey is UWKDWXPDNZHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-17-12-14-6-5-11(15-12)16-10-4-2-3-9(7-10)8-13/h2-7H,1H3.
What are the key properties of 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile?
3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile has a molecular weight of 243.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylpyrimidin-4-yl)oxybenzonitrile is sourced from PubChem (CID 1211471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).