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

C6H12NO3S- — CID 115015450

IUPAC(3-methoxy-1-methylazetidin-3-yl)methanesulfinate
SMILESCOC1(CS(=O)[O-])CN(C)C1
InChIInChI=1S/C6H13NO3S/c1-7-3-6(4-7,10-2)5-11(8)9/h3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyVGWKKXTVEZUFCV-UHFFFAOYSA-M
MW178.23 g/mol
LogP-0.80
Rot. Bonds3

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 CID115015450
Molecular FormulaC6H12NO3S-
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name(3-methoxy-1-methylazetidin-3-yl)methanesulfinate
SMILESCOC1(CS(=O)[O-])CN(C)C1
InChIInChI=1S/C6H13NO3S/c1-7-3-6(4-7,10-2)5-11(8)9/h3-5H2,1-2H3,(H,8,9)/p-1
InChIKeyVGWKKXTVEZUFCV-UHFFFAOYSA-M
XLogP-0.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).