1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one

C8H10N2OS — CID 59606606

IUPAC1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
SMILESCSc1nccc(CC(C)=O)n1
InChIInChI=1S/C8H10N2OS/c1-6(11)5-7-3-4-9-8(10-7)12-2/h3-4H,5H2,1-2H3
InChIKeyCMJDULLFRGIKDO-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.33
Rot. Bonds3

About 1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one

1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one (PubChem CID 59606606) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
PubChem CID59606606
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
SMILESCSc1nccc(CC(C)=O)n1
InChIInChI=1S/C8H10N2OS/c1-6(11)5-7-3-4-9-8(10-7)12-2/h3-4H,5H2,1-2H3
InChIKeyCMJDULLFRGIKDO-UHFFFAOYSA-N
XLogP1.33
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.33
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)propan-2-one?
The IUPAC name of 1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one (CID 59606606) is 1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one.
What is the SMILES notation for 1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one?
The canonical SMILES for 1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one is CSc1nccc(CC(C)=O)n1.
What is the InChIKey of 1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one?
The InChIKey is CMJDULLFRGIKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-6(11)5-7-3-4-9-8(10-7)12-2/h3-4H,5H2,1-2H3.
What are the key properties of 1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one?
1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one has a molecular weight of 182.25 g/mol, XLogP of 1.33, 3 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)propan-2-one is sourced from PubChem (CID 59606606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).