3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one

C11H16N2OS — CID 119084151

IUPAC3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one
SMILESCSc1nccc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C11H16N2OS/c1-11(2,3)9(14)7-8-5-6-12-10(13-8)15-4/h5-6H,7H2,1-4H3
InChIKeyOGKNMIZJNSHFEQ-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.36
Rot. Bonds3

About 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one

3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one (PubChem CID 119084151) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one
PubChem CID119084151
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one
SMILESCSc1nccc(CC(=O)C(C)(C)C)n1
InChIInChI=1S/C11H16N2OS/c1-11(2,3)9(14)7-8-5-6-12-10(13-8)15-4/h5-6H,7H2,1-4H3
InChIKeyOGKNMIZJNSHFEQ-UHFFFAOYSA-N
XLogP2.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one (CID 119084151) is 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one is CSc1nccc(CC(=O)C(C)(C)C)n1.
What is the InChIKey of 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one?
The InChIKey is OGKNMIZJNSHFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-11(2,3)9(14)7-8-5-6-12-10(13-8)15-4/h5-6H,7H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one?
3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one has a molecular weight of 224.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one is sourced from PubChem (CID 119084151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).