1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one

C9H17NO4S — CID 104520492

IUPAC1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one
SMILESCCC1(O)CN(C(=O)C(C)S(C)(=O)=O)C1
InChIInChI=1S/C9H17NO4S/c1-4-9(12)5-10(6-9)8(11)7(2)15(3,13)14/h7,12H,4-6H2,1-3H3
InChIKeyIXONAUZPIOSWPS-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.60
Rot. Bonds3

About 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one

1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one (PubChem CID 104520492) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one
PubChem CID104520492
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one
SMILESCCC1(O)CN(C(=O)C(C)S(C)(=O)=O)C1
InChIInChI=1S/C9H17NO4S/c1-4-9(12)5-10(6-9)8(11)7(2)15(3,13)14/h7,12H,4-6H2,1-3H3
InChIKeyIXONAUZPIOSWPS-UHFFFAOYSA-N
XLogP-0.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylbutyl)-2-methyl-2-methylsulfonylpropanamide
CID 65114360
Tert-butyl 3-hydroxy-3-(2-methylsulfonylethyl)azetidine-1-carboxylate
CID 65919009
1-(3-Hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylethanone
CID 65919847
1-(3-Hydroxy-3-methylazetidin-1-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 65920062
1-(3-Hydroxy-3-methylazetidin-1-yl)-3-methylsulfonylpropan-1-one
CID 65920710
(1,1-Dioxothiolan-3-yl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 65921146
2-(1,1-Dioxothiolan-3-yl)sulfanyl-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 65921347
1-(3-Hydroxy-3-propylazetidin-1-yl)-2-methylsulfonylethanone
CID 65927857
(1,1-Dioxothiolan-3-yl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 65928098
2-(1,1-Dioxothiolan-3-yl)sulfanyl-1-(3-hydroxy-3-propylazetidin-1-yl)ethanone
CID 65928104
3-Ethyl-1-(2-methylsulfonylethyl)azetidin-3-ol
CID 65928209
3-[2-(3-Ethyl-3-hydroxyazetidin-1-yl)ethylsulfonyl]propanamide
CID 65928821

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one (CID 104520492) is 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one is CCC1(O)CN(C(=O)C(C)S(C)(=O)=O)C1.
What is the InChIKey of 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one?
The InChIKey is IXONAUZPIOSWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-4-9(12)5-10(6-9)8(11)7(2)15(3,13)14/h7,12H,4-6H2,1-3H3.
What are the key properties of 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one?
1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one has a molecular weight of 235.30 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-3-hydroxyazetidin-1-yl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104520492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).