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

C13H10ClFN2OS — CID 90844812

IUPAC2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(C(Cl)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H10ClFN2OS/c1-19-13-16-7-6-10(17-13)11(14)12(18)8-2-4-9(15)5-3-8/h2-7,11H,1H3
InChIKeyFDIZMVVKGMUFNB-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.50
Rot. Bonds4

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

2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (PubChem CID 90844812) has the molecular formula C13H10ClFN2OS and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
PubChem CID90844812
Molecular FormulaC13H10ClFN2OS
Molecular Weight296.75 g/mol
Exact Mass296.02
IUPAC Name2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(C(Cl)C(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C13H10ClFN2OS/c1-19-13-16-7-6-10(17-13)11(14)12(18)8-2-4-9(15)5-3-8/h2-7,11H,1H3
InChIKeyFDIZMVVKGMUFNB-UHFFFAOYSA-N
XLogP3.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (CID 90844812) is 2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is CSc1nccc(C(Cl)C(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The InChIKey is FDIZMVVKGMUFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2OS/c1-19-13-16-7-6-10(17-13)11(14)12(18)8-2-4-9(15)5-3-8/h2-7,11H,1H3.
What are the key properties of 2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone has a molecular weight of 296.75 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 90844812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).