3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one

C10H15ClN2O3S — CID 106728642

IUPAC3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cnc(Cl)cc1=O
InChIInChI=1S/C10H15ClN2O3S/c1-10(2,3)17(15,16)5-4-13-7-12-8(11)6-9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyMFXOBGVFPNLYRQ-UHFFFAOYSA-N
MW278.76 g/mol
LogP1.11
Rot. Bonds3

About 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one

3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one (PubChem CID 106728642) has the molecular formula C10H15ClN2O3S and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
PubChem CID106728642
Molecular FormulaC10H15ClN2O3S
Molecular Weight278.76 g/mol
Exact Mass278.05
IUPAC Name3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cnc(Cl)cc1=O
InChIInChI=1S/C10H15ClN2O3S/c1-10(2,3)17(15,16)5-4-13-7-12-8(11)6-9(13)14/h6-7H,4-5H2,1-3H3
InChIKeyMFXOBGVFPNLYRQ-UHFFFAOYSA-N
XLogP1.11
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Tert-butylsulfonylethyl)pyrimidin-4-one
CID 103734624
3-(2-Tert-butylsulfonylethyl)-5-iodopyrimidin-4-one
CID 106728595
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
5,6-Dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728646
5,6-Dichloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728647
3-(2-Tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one
CID 106728648
5-Bromo-6-chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728649
5-Bromo-6-chloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728650

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one (CID 106728642) is 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one is CC(C)(C)S(=O)(=O)CCn1cnc(Cl)cc1=O.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one?
The InChIKey is MFXOBGVFPNLYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O3S/c1-10(2,3)17(15,16)5-4-13-7-12-8(11)6-9(13)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one?
3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one has a molecular weight of 278.76 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one is sourced from PubChem (CID 106728642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).