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

C13H11ClN2OS — CID 22322000

IUPAC1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(CC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN2OS/c1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyXPMVEGFWYGRUGI-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.28
Rot. Bonds4

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

1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (PubChem CID 22322000) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
PubChem CID22322000
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC Name1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(CC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H11ClN2OS/c1-18-13-15-7-6-11(16-13)8-12(17)9-2-4-10(14)5-3-9/h2-7H,8H2,1H3
InChIKeyXPMVEGFWYGRUGI-UHFFFAOYSA-N
XLogP3.28
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone (CID 22322000) is 1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is CSc1nccc(CC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The InChIKey is XPMVEGFWYGRUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/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-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone?
1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone has a molecular weight of 278.76 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 22322000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).