1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one

C8H15NO4S — CID 104520490

IUPAC1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CC(C)(O)C1)S(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-6(14(3,12)13)7(10)9-4-8(2,11)5-9/h6,11H,4-5H2,1-3H3
InChIKeyCVJYBIMEJAITLM-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.99
Rot. Bonds2

About 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one

1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one (PubChem CID 104520490) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one
PubChem CID104520490
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CC(C)(O)C1)S(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-6(14(3,12)13)7(10)9-4-8(2,11)5-9/h6,11H,4-5H2,1-3H3
InChIKeyCVJYBIMEJAITLM-UHFFFAOYSA-N
XLogP-0.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one (CID 104520490) is 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one is CC(C(=O)N1CC(C)(O)C1)S(C)(=O)=O.
What is the InChIKey of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one?
The InChIKey is CVJYBIMEJAITLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(14(3,12)13)7(10)9-4-8(2,11)5-9/h6,11H,4-5H2,1-3H3.
What are the key properties of 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one?
1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one has a molecular weight of 221.28 g/mol, XLogP of -0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104520490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).