3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one

C8H11IN2O3S — CID 66310338

IUPAC3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one
SMILESCCS(=O)(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C8H11IN2O3S/c1-2-15(13,14)4-3-11-6-10-5-7(9)8(11)12/h5-6H,2-4H2,1H3
InChIKeyCHFYEBNBARSXIH-UHFFFAOYSA-N
MW342.16 g/mol
LogP0.28
Rot. Bonds4

About 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one

3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one (PubChem CID 66310338) has the molecular formula C8H11IN2O3S and a molecular weight of 342.16 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one
PubChem CID66310338
Molecular FormulaC8H11IN2O3S
Molecular Weight342.16 g/mol
Exact Mass341.95
IUPAC Name3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one
SMILESCCS(=O)(=O)CCn1cncc(I)c1=O
InChIInChI=1S/C8H11IN2O3S/c1-2-15(13,14)4-3-11-6-10-5-7(9)8(11)12/h5-6H,2-4H2,1H3
InChIKeyCHFYEBNBARSXIH-UHFFFAOYSA-N
XLogP0.28
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one (CID 66310338) is 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one is CCS(=O)(=O)CCn1cncc(I)c1=O.
What is the InChIKey of 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one?
The InChIKey is CHFYEBNBARSXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O3S/c1-2-15(13,14)4-3-11-6-10-5-7(9)8(11)12/h5-6H,2-4H2,1H3.
What are the key properties of 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one?
3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one has a molecular weight of 342.16 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66310338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).