[(2S)-2-methylazetidin-3-yl] methanesulfonate

C5H11NO3S — CID 167486470

IUPAC[(2S)-2-methylazetidin-3-yl] methanesulfonate
SMILESC[C@@H]1NCC1OS(C)(=O)=O
InChIInChI=1S/C5H11NO3S/c1-4-5(3-6-4)9-10(2,7)8/h4-6H,3H2,1-2H3/t4-,5?/m0/s1
InChIKeyZSFURJYSNYNFHE-ROLXFIACSA-N
MW165.21 g/mol
LogP-0.68
Rot. Bonds2

About [(2S)-2-methylazetidin-3-yl] methanesulfonate

[(2S)-2-methylazetidin-3-yl] methanesulfonate (PubChem CID 167486470) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is [(2S)-2-methylazetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-methylazetidin-3-yl] methanesulfonate
PubChem CID167486470
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name[(2S)-2-methylazetidin-3-yl] methanesulfonate
SMILESC[C@@H]1NCC1OS(C)(=O)=O
InChIInChI=1S/C5H11NO3S/c1-4-5(3-6-4)9-10(2,7)8/h4-6H,3H2,1-2H3/t4-,5?/m0/s1
InChIKeyZSFURJYSNYNFHE-ROLXFIACSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylazetidin-3-yl] methanesulfonate?
The IUPAC name of [(2S)-2-methylazetidin-3-yl] methanesulfonate (CID 167486470) is [(2S)-2-methylazetidin-3-yl] methanesulfonate.
What is the SMILES notation for [(2S)-2-methylazetidin-3-yl] methanesulfonate?
The canonical SMILES for [(2S)-2-methylazetidin-3-yl] methanesulfonate is C[C@@H]1NCC1OS(C)(=O)=O.
What is the InChIKey of [(2S)-2-methylazetidin-3-yl] methanesulfonate?
The InChIKey is ZSFURJYSNYNFHE-ROLXFIACSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-4-5(3-6-4)9-10(2,7)8/h4-6H,3H2,1-2H3/t4-,5?/m0/s1.
What are the key properties of [(2S)-2-methylazetidin-3-yl] methanesulfonate?
[(2S)-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 [(2S)-2-methylazetidin-3-yl] methanesulfonate is sourced from PubChem (CID 167486470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).