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

C7H8N2OS — CID 11658348

IUPAC1-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(C(C)=O)n1
InChIInChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3
InChIKeyWXQMROLQWGTVBM-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.40
Rot. Bonds2

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

1-(2-methylsulfanylpyrimidin-4-yl)ethanone (PubChem CID 11658348) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-(2-methylsulfanylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-methylsulfanylpyrimidin-4-yl)ethanone
PubChem CID11658348
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name1-(2-methylsulfanylpyrimidin-4-yl)ethanone
SMILESCSc1nccc(C(C)=O)n1
InChIInChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3
InChIKeyWXQMROLQWGTVBM-UHFFFAOYSA-N
XLogP1.40
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-(2-methylsulfanylpyrimidin-4-yl)ethanone (CID 11658348) is 1-(2-methylsulfanylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(2-methylsulfanylpyrimidin-4-yl)ethanone is CSc1nccc(C(C)=O)n1.
What is the InChIKey of 1-(2-methylsulfanylpyrimidin-4-yl)ethanone?
The InChIKey is WXQMROLQWGTVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-5(10)6-3-4-8-7(9-6)11-2/h3-4H,1-2H3.
What are the key properties of 1-(2-methylsulfanylpyrimidin-4-yl)ethanone?
1-(2-methylsulfanylpyrimidin-4-yl)ethanone has a molecular weight of 168.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 11658348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).