1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

C13H11FN2OS — CID 11747416

IUPAC1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(CC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2OS/c1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyPQFVLCBGDSDMHY-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.76
Rot. Bonds4

About 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone

1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (PubChem CID 11747416) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
PubChem CID11747416
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(CC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H11FN2OS/c1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyPQFVLCBGDSDMHY-UHFFFAOYSA-N
XLogP2.76
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (CID 11747416) is 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is CSc1nccc(CC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The InChIKey is PQFVLCBGDSDMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone has a molecular weight of 262.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 11747416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).