(3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite

C4H7N2O4S- — CID 174597454

IUPAC(3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite
SMILESCC1C(N)C(=O)N1OS(=O)[O-]
InChIInChI=1S/C4H8N2O4S/c1-2-3(5)4(7)6(2)10-11(8)9/h2-3H,5H2,1H3,(H,8,9)/p-1
InChIKeyZWVXIAPLFBGDKQ-UHFFFAOYSA-M
MW179.18 g/mol
LogP-1.73
Rot. Bonds2

About (3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite

(3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite (PubChem CID 174597454) has the molecular formula C4H7N2O4S- and a molecular weight of 179.18 g/mol. Its IUPAC name is (3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite.

Molecular Properties

Compound Name(3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite
PubChem CID174597454
Molecular FormulaC4H7N2O4S-
Molecular Weight179.18 g/mol
Exact Mass179.01
IUPAC Name(3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite
SMILESCC1C(N)C(=O)N1OS(=O)[O-]
InChIInChI=1S/C4H8N2O4S/c1-2-3(5)4(7)6(2)10-11(8)9/h2-3H,5H2,1H3,(H,8,9)/p-1
InChIKeyZWVXIAPLFBGDKQ-UHFFFAOYSA-M
XLogP-1.73
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-2-methyl-4-oxoazetidin-1-yl) sulfite?
The IUPAC name of (3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite (CID 174597454) is (3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite.
What is the SMILES notation for (3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite?
The canonical SMILES for (3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite is CC1C(N)C(=O)N1OS(=O)[O-].
What is the InChIKey of (3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite?
The InChIKey is ZWVXIAPLFBGDKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8N2O4S/c1-2-3(5)4(7)6(2)10-11(8)9/h2-3H,5H2,1H3,(H,8,9)/p-1.
What are the key properties of (3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite?
(3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite has a molecular weight of 179.18 g/mol, XLogP of -1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methyl-4-oxoazetidin-1-yl) sulfite is sourced from PubChem (CID 174597454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).