3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one

C10H14Cl2N2O3S — CID 106728648

IUPAC3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H14Cl2N2O3S/c1-10(2,3)18(16,17)5-4-14-6-13-8(12)7(11)9(14)15/h6H,4-5H2,1-3H3
InChIKeyYOWQLTCTOQGORU-UHFFFAOYSA-N
MW313.21 g/mol
LogP1.76
Rot. Bonds3

About 3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one

3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one (PubChem CID 106728648) has the molecular formula C10H14Cl2N2O3S and a molecular weight of 313.21 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one
PubChem CID106728648
Molecular FormulaC10H14Cl2N2O3S
Molecular Weight313.21 g/mol
Exact Mass312.01
IUPAC Name3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one
SMILESCC(C)(C)S(=O)(=O)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H14Cl2N2O3S/c1-10(2,3)18(16,17)5-4-14-6-13-8(12)7(11)9(14)15/h6H,4-5H2,1-3H3
InChIKeyYOWQLTCTOQGORU-UHFFFAOYSA-N
XLogP1.76
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
5,6-Dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728646
5,6-Dichloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728647
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
6-Chloro-5-iodo-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728651
6-Chloro-5-iodo-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728652
5-Bromo-3-(2-tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
CID 113870573
3-(2-Tert-butylsulfonylethyl)-6-chloro-5-iodopyrimidin-4-one
CID 113870574
6-Chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114582019

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one (CID 106728648) is 3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one is CC(C)(C)S(=O)(=O)CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one?
The InChIKey is YOWQLTCTOQGORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2O3S/c1-10(2,3)18(16,17)5-4-14-6-13-8(12)7(11)9(14)15/h6H,4-5H2,1-3H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one?
3-(2-tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one has a molecular weight of 313.21 g/mol, XLogP of 1.76, 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)-5,6-dichloropyrimidin-4-one is sourced from PubChem (CID 106728648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).