3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one

C11H15NO3S — CID 58129199

IUPAC3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1cccnc1
InChIInChI=1S/C11H15NO3S/c1-11(2,3)10(13)8-16(14,15)9-5-4-6-12-7-9/h4-7H,8H2,1-3H3
InChIKeyTXYRVHGUGKQXJE-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.47
Rot. Bonds3

About 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one

3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one (PubChem CID 58129199) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one
PubChem CID58129199
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1cccnc1
InChIInChI=1S/C11H15NO3S/c1-11(2,3)10(13)8-16(14,15)9-5-4-6-12-7-9/h4-7H,8H2,1-3H3
InChIKeyTXYRVHGUGKQXJE-UHFFFAOYSA-N
XLogP1.47
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpropylsulfonyl)pyridine
CID 166834776
3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one
CID 102325654
7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
CID 157216244
N-(3-amino-2,2-dimethylpropyl)pyridine-3-sulfonamide
CID 115365958
N-(2-amino-2-methylpropyl)pyridine-3-sulfonamide
CID 115303456
3-[(2-tert-butyltetrazol-5-yl)methylsulfonyl]pyridine
CID 146144283
3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one
CID 129255792
5,5-dimethyl-2,4-dioxo-N-pyridin-3-ylhexanamide
CID 10944780
3-(difluoromethylsulfonyl)pyridine
CID 75530035
methyl 2-methyl-2-(pyridin-3-ylsulfonylamino)pentanoate
CID 43624461
[(2-methylpropan-2-yl)oxycarbonyl-pyridin-3-ylsulfonylamino] 2,2-dimethylpropanoate
CID 53241380
ethyl pyridine-3-sulfonate
CID 156789856

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one (CID 58129199) is 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one is CC(C)(C)C(=O)CS(=O)(=O)c1cccnc1.
What is the InChIKey of 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one?
The InChIKey is TXYRVHGUGKQXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-11(2,3)10(13)8-16(14,15)9-5-4-6-12-7-9/h4-7H,8H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one?
3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one has a molecular weight of 241.31 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one is sourced from PubChem (CID 58129199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).