4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one

C10H14N2O3S — CID 65098160

IUPAC4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ncccn1
InChIInChI=1S/C10H14N2O3S/c1-2-16(14,15)8-3-5-9(13)10-11-6-4-7-12-10/h4,6-7H,2-3,5,8H2,1H3
InChIKeyUHKSCCJJRKMGEL-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.87
Rot. Bonds6

About 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one

4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one (PubChem CID 65098160) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one
PubChem CID65098160
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)c1ncccn1
InChIInChI=1S/C10H14N2O3S/c1-2-16(14,15)8-3-5-9(13)10-11-6-4-7-12-10/h4,6-7H,2-3,5,8H2,1H3
InChIKeyUHKSCCJJRKMGEL-UHFFFAOYSA-N
XLogP0.87
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Pyrimidin-2-ylthio)pentane-2,4-dione
CID 2745219
1,1-Dioxothietanylpyrimidine
CID 129749803
4-(Pyrimidin-2-ylmethylideneamino)thiolan-3-one
CID 20528395
2-(Methylsulfonylmethyl)pyrimidine
CID 53675773
1-(Pyrimidin-2-yl)butane-1,3-dione
CID 55262701
7-Propan-2-ylsulfonyl-1-pyrimidin-2-ylheptan-2-one
CID 58144712
7-Tert-butylsulfonyl-1-pyrimidin-2-ylheptan-2-one
CID 58144799
2-(7-Tert-butylsulfonylheptyl)pyrimidine
CID 59545647
1-Pyrimidin-2-ylpentan-1-one
CID 62622646
2-(Cyclohexylsulfonylmethyl)pyrimidine
CID 68862381
2-(2-Methylsulfonylethyl)pyrimidine
CID 119082925
(2S)-1-(5-methylpyrimidin-2-yl)-1-oxopropane-2-sulfonamide
CID 122701145

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one (CID 65098160) is 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one is CCS(=O)(=O)CCCC(=O)c1ncccn1.
What is the InChIKey of 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one?
The InChIKey is UHKSCCJJRKMGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-2-16(14,15)8-3-5-9(13)10-11-6-4-7-12-10/h4,6-7H,2-3,5,8H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one?
4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one has a molecular weight of 242.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-pyrimidin-2-ylbutan-1-one is sourced from PubChem (CID 65098160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).