6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one

C8H11ClN2O3S — CID 114582276

IUPAC6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one
SMILESCCS(=O)(=O)CCn1cnc(Cl)cc1=O
InChIInChI=1S/C8H11ClN2O3S/c1-2-15(13,14)4-3-11-6-10-7(9)5-8(11)12/h5-6H,2-4H2,1H3
InChIKeyYILJAYLIJANLQE-UHFFFAOYSA-N
MW250.71 g/mol
LogP0.33
Rot. Bonds4

About 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one

6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one (PubChem CID 114582276) has the molecular formula C8H11ClN2O3S and a molecular weight of 250.71 g/mol. Its IUPAC name is 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one
PubChem CID114582276
Molecular FormulaC8H11ClN2O3S
Molecular Weight250.71 g/mol
Exact Mass250.02
IUPAC Name6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one
SMILESCCS(=O)(=O)CCn1cnc(Cl)cc1=O
InChIInChI=1S/C8H11ClN2O3S/c1-2-15(13,14)4-3-11-6-10-7(9)5-8(11)12/h5-6H,2-4H2,1H3
InChIKeyYILJAYLIJANLQE-UHFFFAOYSA-N
XLogP0.33
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.71
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Ethylsulfonylethyl)-5-iodopyrimidin-4-one
CID 66310338
3-(2-Tert-butylsulfonylethyl)pyrimidin-4-one
CID 103734624
5-Iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728593
6-Chloro-2-methyl-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728637
6-Chloro-2-methyl-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728638
3-(2-Tert-butylsulfonylethyl)-6-chloro-2-methylpyrimidin-4-one
CID 106728639
6-Chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728640
6-Chloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728641
3-(2-Tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
CID 106728642
5-Amino-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728643
5,6-Dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728646
5,6-Dichloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728647

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one (CID 114582276) is 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one is CCS(=O)(=O)CCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one?
The InChIKey is YILJAYLIJANLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3S/c1-2-15(13,14)4-3-11-6-10-7(9)5-8(11)12/h5-6H,2-4H2,1H3.
What are the key properties of 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one?
6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one has a molecular weight of 250.71 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 114582276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).