S-(4-oxoazetidin-2-yl) ethanethioate

C5H7NO2S — CID 13132058

IUPACS-(4-oxoazetidin-2-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N1
InChIInChI=1S/C5H7NO2S/c1-3(7)9-5-2-4(8)6-5/h5H,2H2,1H3,(H,6,8)
InChIKeyNYOUQWVIMBQOJL-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.11
Rot. Bonds1

About S-(4-oxoazetidin-2-yl) ethanethioate

S-(4-oxoazetidin-2-yl) ethanethioate (PubChem CID 13132058) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is S-(4-oxoazetidin-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(4-oxoazetidin-2-yl) ethanethioate
PubChem CID13132058
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC NameS-(4-oxoazetidin-2-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N1
InChIInChI=1S/C5H7NO2S/c1-3(7)9-5-2-4(8)6-5/h5H,2H2,1H3,(H,6,8)
InChIKeyNYOUQWVIMBQOJL-UHFFFAOYSA-N
XLogP0.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-oxoazetidin-2-yl) ethanethioate?
The IUPAC name of S-(4-oxoazetidin-2-yl) ethanethioate (CID 13132058) is S-(4-oxoazetidin-2-yl) ethanethioate.
What is the SMILES notation for S-(4-oxoazetidin-2-yl) ethanethioate?
The canonical SMILES for S-(4-oxoazetidin-2-yl) ethanethioate is CC(=O)SC1CC(=O)N1.
What is the InChIKey of S-(4-oxoazetidin-2-yl) ethanethioate?
The InChIKey is NYOUQWVIMBQOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-3(7)9-5-2-4(8)6-5/h5H,2H2,1H3,(H,6,8).
What are the key properties of S-(4-oxoazetidin-2-yl) ethanethioate?
S-(4-oxoazetidin-2-yl) ethanethioate has a molecular weight of 145.18 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-oxoazetidin-2-yl) ethanethioate is sourced from PubChem (CID 13132058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).