3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one

C11H16BrNO3S — CID 106728623

IUPAC3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one
SMILESCC(C)(C)S(=O)(=O)CCn1cccc(Br)c1=O
InChIInChI=1S/C11H16BrNO3S/c1-11(2,3)17(15,16)8-7-13-6-4-5-9(12)10(13)14/h4-6H,7-8H2,1-3H3
InChIKeyYPYUUMSBNGMYRR-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.82
Rot. Bonds3

About 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one

3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one (PubChem CID 106728623) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one
PubChem CID106728623
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one
SMILESCC(C)(C)S(=O)(=O)CCn1cccc(Br)c1=O
InChIInChI=1S/C11H16BrNO3S/c1-11(2,3)17(15,16)8-7-13-6-4-5-9(12)10(13)14/h4-6H,7-8H2,1-3H3
InChIKeyYPYUUMSBNGMYRR-UHFFFAOYSA-N
XLogP1.82
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one?
The IUPAC name of 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one (CID 106728623) is 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one?
The canonical SMILES for 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one is CC(C)(C)S(=O)(=O)CCn1cccc(Br)c1=O.
What is the InChIKey of 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one?
The InChIKey is YPYUUMSBNGMYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-11(2,3)17(15,16)8-7-13-6-4-5-9(12)10(13)14/h4-6H,7-8H2,1-3H3.
What are the key properties of 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one?
3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one has a molecular weight of 322.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one is sourced from PubChem (CID 106728623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).