2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid

C8H11ClN2O4S — CID 19891166

IUPAC2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(N)C1S(=O)Cl
InChIInChI=1S/C8H11ClN2O4S/c1-3(2)5(8(13)14)11-6(12)4(10)7(11)16(9)15/h4-5,7H,1,10H2,2H3,(H,13,14)
InChIKeyXYQXTBMYSLTFTF-UHFFFAOYSA-N
MW266.71 g/mol
LogP-0.59
Rot. Bonds4

About 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid

2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid (PubChem CID 19891166) has the molecular formula C8H11ClN2O4S and a molecular weight of 266.71 g/mol. Its IUPAC name is 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
PubChem CID19891166
Molecular FormulaC8H11ClN2O4S
Molecular Weight266.71 g/mol
Exact Mass266.01
IUPAC Name2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(N)C1S(=O)Cl
InChIInChI=1S/C8H11ClN2O4S/c1-3(2)5(8(13)14)11-6(12)4(10)7(11)16(9)15/h4-5,7H,1,10H2,2H3,(H,13,14)
InChIKeyXYQXTBMYSLTFTF-UHFFFAOYSA-N
XLogP-0.59
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The IUPAC name of 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid (CID 19891166) is 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The canonical SMILES for 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(N)C1S(=O)Cl.
What is the InChIKey of 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
The InChIKey is XYQXTBMYSLTFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O4S/c1-3(2)5(8(13)14)11-6(12)4(10)7(11)16(9)15/h4-5,7H,1,10H2,2H3,(H,13,14).
What are the key properties of 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid?
2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid has a molecular weight of 266.71 g/mol, XLogP of -0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-chlorosulfinyl-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid is sourced from PubChem (CID 19891166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).