prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate

C8H11NO3S — CID 18781965

IUPACprop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate
SMILESC=CCOC(=O)CSC1CC(=O)N1
InChIInChI=1S/C8H11NO3S/c1-2-3-12-8(11)5-13-7-4-6(10)9-7/h2,7H,1,3-5H2,(H,9,10)
InChIKeyFILWETSELMZUFU-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.29
Rot. Bonds5

About prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate

prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate (PubChem CID 18781965) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate
PubChem CID18781965
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Nameprop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate
SMILESC=CCOC(=O)CSC1CC(=O)N1
InChIInChI=1S/C8H11NO3S/c1-2-3-12-8(11)5-13-7-4-6(10)9-7/h2,7H,1,3-5H2,(H,9,10)
InChIKeyFILWETSELMZUFU-UHFFFAOYSA-N
XLogP0.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
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 prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate?
The IUPAC name of prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate (CID 18781965) is prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate.
What is the SMILES notation for prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate?
The canonical SMILES for prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate is C=CCOC(=O)CSC1CC(=O)N1.
What is the InChIKey of prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate?
The InChIKey is FILWETSELMZUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-2-3-12-8(11)5-13-7-4-6(10)9-7/h2,7H,1,3-5H2,(H,9,10).
What are the key properties of prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate?
prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate has a molecular weight of 201.25 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(4-oxoazetidin-2-yl)sulfanylacetate is sourced from PubChem (CID 18781965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).