(2-methylazetidin-3-yl) methanesulfonate

C5H11NO3S — CID 141130782

IUPAC(2-methylazetidin-3-yl) methanesulfonate
SMILESCC1NCC1OS(C)(=O)=O
InChIInChI=1S/C5H11NO3S/c1-4-5(3-6-4)9-10(2,7)8/h4-6H,3H2,1-2H3
InChIKeyZSFURJYSNYNFHE-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.68
Rot. Bonds2

About (2-methylazetidin-3-yl) methanesulfonate

(2-methylazetidin-3-yl) methanesulfonate (PubChem CID 141130782) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is (2-methylazetidin-3-yl) methanesulfonate.

Molecular Properties

Compound Name(2-methylazetidin-3-yl) methanesulfonate
PubChem CID141130782
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name(2-methylazetidin-3-yl) methanesulfonate
SMILESCC1NCC1OS(C)(=O)=O
InChIInChI=1S/C5H11NO3S/c1-4-5(3-6-4)9-10(2,7)8/h4-6H,3H2,1-2H3
InChIKeyZSFURJYSNYNFHE-UHFFFAOYSA-N
XLogP-0.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methylazetidin-3-yl) methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methylazetidin-3-yl) methanesulfonate?
The IUPAC name of (2-methylazetidin-3-yl) methanesulfonate (CID 141130782) is (2-methylazetidin-3-yl) methanesulfonate.
What is the SMILES notation for (2-methylazetidin-3-yl) methanesulfonate?
The canonical SMILES for (2-methylazetidin-3-yl) methanesulfonate is CC1NCC1OS(C)(=O)=O.
What is the InChIKey of (2-methylazetidin-3-yl) methanesulfonate?
The InChIKey is ZSFURJYSNYNFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-4-5(3-6-4)9-10(2,7)8/h4-6H,3H2,1-2H3.
What are the key properties of (2-methylazetidin-3-yl) methanesulfonate?
(2-methylazetidin-3-yl) methanesulfonate has a molecular weight of 165.21 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylazetidin-3-yl) methanesulfonate is sourced from PubChem (CID 141130782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).