S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate

C7H11NO2S — CID 12780254

IUPACS-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate
SMILESCCC1C(=O)NC1SC(C)=O
InChIInChI=1S/C7H11NO2S/c1-3-5-6(10)8-7(5)11-4(2)9/h5,7H,3H2,1-2H3,(H,8,10)
InChIKeyRISPIKXPVKFTAM-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.75
Rot. Bonds2

About S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate

S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate (PubChem CID 12780254) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate
PubChem CID12780254
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC NameS-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate
SMILESCCC1C(=O)NC1SC(C)=O
InChIInChI=1S/C7H11NO2S/c1-3-5-6(10)8-7(5)11-4(2)9/h5,7H,3H2,1-2H3,(H,8,10)
InChIKeyRISPIKXPVKFTAM-UHFFFAOYSA-N
XLogP0.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Acetylthio-2-azetidinone
CID 13132058
4-Allylthio-3-ethylazetidinone
CID 13106492
4-Ethylthio-2-oxoazetidine
CID 14050376
4-(tert-Butylsulfanyl)azetidin-2-one
CID 14460288
4-Butylsulfanylazetidin-2-one
CID 18781935
3-Methyl-4-methylsulfanylazetidin-2-one
CID 18781951
S-(4-oxoazetidin-2-yl) propanethioate
CID 20277802
S-(4-oxo-3-propan-2-ylazetidin-2-yl) ethanethioate
CID 23035681
4-Acetylthio-3-methyl-2-oxoazetidine
CID 23035702
N-[2-[(3-ethyl-4-oxoazetidin-2-yl)sulfanylcarbonyldisulfanyl]ethyl]acetamide
CID 23035750
N-[2-(3-ethyl-4-oxoazetidin-2-yl)sulfanylcarbothioylsulfanylethyl]acetamide
CID 53686377
N-[(2-oxothiolan-3-yl)methyl]propanamide
CID 53753894

Frequently Asked Questions

What is the IUPAC name of S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate?
The IUPAC name of S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate (CID 12780254) is S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate.
What is the SMILES notation for S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate?
The canonical SMILES for S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate is CCC1C(=O)NC1SC(C)=O.
What is the InChIKey of S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate?
The InChIKey is RISPIKXPVKFTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-3-5-6(10)8-7(5)11-4(2)9/h5,7H,3H2,1-2H3,(H,8,10).
What are the key properties of S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate?
S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate has a molecular weight of 173.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-ethyl-4-oxoazetidin-2-yl) ethanethioate is sourced from PubChem (CID 12780254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).