(1-methylazetidin-3-yl) methanesulfonate

C5H11NO3S — CID 11437367

IUPAC(1-methylazetidin-3-yl) methanesulfonate
SMILESCN1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C5H11NO3S/c1-6-3-5(4-6)9-10(2,7)8/h5H,3-4H2,1-2H3
InChIKeyVSBNJVQEUDGBNK-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.72
Rot. Bonds2

About (1-methylazetidin-3-yl) methanesulfonate

(1-methylazetidin-3-yl) methanesulfonate (PubChem CID 11437367) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is (1-methylazetidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(1-methylazetidin-3-yl) methanesulfonate
PubChem CID11437367
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name(1-methylazetidin-3-yl) methanesulfonate
SMILESCN1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C5H11NO3S/c1-6-3-5(4-6)9-10(2,7)8/h5H,3-4H2,1-2H3
InChIKeyVSBNJVQEUDGBNK-UHFFFAOYSA-N
XLogP-0.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methylazetidin-3-yl) methanesulfonate?
The IUPAC name of (1-methylazetidin-3-yl) methanesulfonate (CID 11437367) is (1-methylazetidin-3-yl) methanesulfonate.
What is the SMILES notation for (1-methylazetidin-3-yl) methanesulfonate?
The canonical SMILES for (1-methylazetidin-3-yl) methanesulfonate is CN1CC(OS(C)(=O)=O)C1.
What is the InChIKey of (1-methylazetidin-3-yl) methanesulfonate?
The InChIKey is VSBNJVQEUDGBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-6-3-5(4-6)9-10(2,7)8/h5H,3-4H2,1-2H3.
What are the key properties of (1-methylazetidin-3-yl) methanesulfonate?
(1-methylazetidin-3-yl) methanesulfonate has a molecular weight of 165.21 g/mol, XLogP of -0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylazetidin-3-yl) methanesulfonate is sourced from PubChem (CID 11437367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).