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

C7H13NO4S — CID 63106062

IUPAC1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CC(O)C1
InChIInChI=1S/C7H13NO4S/c1-13(11,12)3-2-7(10)8-4-6(9)5-8/h6,9H,2-5H2,1H3
InChIKeyHWANTYLDOJZQRO-UHFFFAOYSA-N
MW207.25 g/mol
LogP-1.38
Rot. Bonds3

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

1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one (PubChem CID 63106062) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one
PubChem CID63106062
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CC(O)C1
InChIInChI=1S/C7H13NO4S/c1-13(11,12)3-2-7(10)8-4-6(9)5-8/h6,9H,2-5H2,1H3
InChIKeyHWANTYLDOJZQRO-UHFFFAOYSA-N
XLogP-1.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one (CID 63106062) is 1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CC(O)C1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one?
The InChIKey is HWANTYLDOJZQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-13(11,12)3-2-7(10)8-4-6(9)5-8/h6,9H,2-5H2,1H3.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one?
1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one has a molecular weight of 207.25 g/mol, XLogP of -1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 63106062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).