3-tert-butylsulfonyl-1H-pyridin-4-one

C9H13NO3S — CID 54484408

IUPAC3-tert-butylsulfonyl-1H-pyridin-4-one
SMILESCC(C)(C)S(=O)(=O)c1c[nH]ccc1=O
InChIInChI=1S/C9H13NO3S/c1-9(2,3)14(12,13)8-6-10-5-4-7(8)11/h4-6H,1-3H3,(H,10,11)
InChIKeyXRHGVRURPQHRDC-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.95
Rot. Bonds1

About 3-tert-butylsulfonyl-1H-pyridin-4-one

3-tert-butylsulfonyl-1H-pyridin-4-one (PubChem CID 54484408) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-tert-butylsulfonyl-1H-pyridin-4-one
PubChem CID54484408
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name3-tert-butylsulfonyl-1H-pyridin-4-one
SMILESCC(C)(C)S(=O)(=O)c1c[nH]ccc1=O
InChIInChI=1S/C9H13NO3S/c1-9(2,3)14(12,13)8-6-10-5-4-7(8)11/h4-6H,1-3H3,(H,10,11)
InChIKeyXRHGVRURPQHRDC-UHFFFAOYSA-N
XLogP0.95
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-1H-pyridin-4-one?
The IUPAC name of 3-tert-butylsulfonyl-1H-pyridin-4-one (CID 54484408) is 3-tert-butylsulfonyl-1H-pyridin-4-one.
What is the SMILES notation for 3-tert-butylsulfonyl-1H-pyridin-4-one?
The canonical SMILES for 3-tert-butylsulfonyl-1H-pyridin-4-one is CC(C)(C)S(=O)(=O)c1c[nH]ccc1=O.
What is the InChIKey of 3-tert-butylsulfonyl-1H-pyridin-4-one?
The InChIKey is XRHGVRURPQHRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(2,3)14(12,13)8-6-10-5-4-7(8)11/h4-6H,1-3H3,(H,10,11).
What are the key properties of 3-tert-butylsulfonyl-1H-pyridin-4-one?
3-tert-butylsulfonyl-1H-pyridin-4-one has a molecular weight of 215.27 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-1H-pyridin-4-one is sourced from PubChem (CID 54484408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).