(3-methoxy-1-methylazetidin-3-yl)methanesulfinate

C₆H₁₂NO₃S- — CID 115015450

About (3-methoxy-1-methylazetidin-3-yl)methanesulfinate

(3-methoxy-1-methylazetidin-3-yl)methanesulfinate (PubChem CID 115015450) has the molecular formula C₆H₁₂NO₃S- and a molecular weight of 178.23 g/mol. Its IUPAC name is (3-methoxy-1-methylazetidin-3-yl)methanesulfinate.

Molecular Properties

• Compound Name: (3-methoxy-1-methylazetidin-3-yl)methanesulfinate
• PubChem CID: 115015450
• Molecular Formula: C₆H₁₂NO₃S-
• Molecular Weight: 178.23 g/mol
• Exact Mass: 178.05
• IUPAC Name: (3-methoxy-1-methylazetidin-3-yl)methanesulfinate
• SMILES: COC1(CS(=O)[O-])CN(C)C1
• InChI: InChI=1S/C6H13NO3S/c1-7-3-6(4-7,10-2)5-11(8)9/h3-5H2,1-2H3,(H,8,9)/p-1
• InChIKey: VGWKKXTVEZUFCV-UHFFFAOYSA-M
• XLogP: -0.80
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	178.23
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-1-methylazetidin-3-yl)methanesulfinate?

The IUPAC name of (3-methoxy-1-methylazetidin-3-yl)methanesulfinate (CID 115015450) is (3-methoxy-1-methylazetidin-3-yl)methanesulfinate.

What is the SMILES notation for (3-methoxy-1-methylazetidin-3-yl)methanesulfinate?

The canonical SMILES for (3-methoxy-1-methylazetidin-3-yl)methanesulfinate is COC1(CS(=O)[O-])CN(C)C1.

What is the InChIKey of (3-methoxy-1-methylazetidin-3-yl)methanesulfinate?

The InChIKey is VGWKKXTVEZUFCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S/c1-7-3-6(4-7,10-2)5-11(8)9/h3-5H2,1-2H3,(H,8,9)/p-1.

What are the key properties of (3-methoxy-1-methylazetidin-3-yl)methanesulfinate?

(3-methoxy-1-methylazetidin-3-yl)methanesulfinate has a molecular weight of 178.23 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxy-1-methylazetidin-3-yl)methanesulfinate is sourced from PubChem (CID 115015450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115015450 — identifiers, structure, computed properties (public domain)

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