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

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Related Compounds

1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
CID 59606606
3,3-dimethyl-1-(2-methylpyrimidin-4-yl)butan-2-one
CID 63199109
1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
CID 126559947
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 140802489
(2-methylsulfanylpyrimidin-4-yl)methanamine;dihydrochloride
CID 170918737
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one
CID 144559566
1-(3-methoxy-5-methylphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
CID 50898939
2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone
CID 148584742
1-(3-chloro-5-methoxyphenyl)-2-(2-methylsulfanylpyrimidin-4-yl)ethanone
CID 68836656
2-(2-methylsulfanylpyrimidin-4-yl)-1-(3-prop-2-enoxyphenyl)ethanone
CID 22321944

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).