4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one

C8H11NO3S — CID 1474352

IUPAC4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one
SMILESCc1cc(C)c(S(C)(=O)=O)c(=O)[nH]1
InChIInChI=1S/C8H11NO3S/c1-5-4-6(2)9-8(10)7(5)13(3,11)12/h4H,1-3H3,(H,9,10)
InChIKeyABQQOJLQVXKNHN-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.40
Rot. Bonds1

About 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one

4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one (PubChem CID 1474352) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one
PubChem CID1474352
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one
SMILESCc1cc(C)c(S(C)(=O)=O)c(=O)[nH]1
InChIInChI=1S/C8H11NO3S/c1-5-4-6(2)9-8(10)7(5)13(3,11)12/h4H,1-3H3,(H,9,10)
InChIKeyABQQOJLQVXKNHN-UHFFFAOYSA-N
XLogP0.40
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one (CID 1474352) is 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one is Cc1cc(C)c(S(C)(=O)=O)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one?
The InChIKey is ABQQOJLQVXKNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5-4-6(2)9-8(10)7(5)13(3,11)12/h4H,1-3H3,(H,9,10).
What are the key properties of 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one?
4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one has a molecular weight of 201.25 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-methylsulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 1474352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).