S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate

C7H11NO2S — CID 155819895

IUPACS-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate
SMILESCC(=O)SCC1(C)CC(=O)N1
InChIInChI=1S/C7H11NO2S/c1-5(9)11-4-7(2)3-6(10)8-7/h3-4H2,1-2H3,(H,8,10)
InChIKeyGVVRZIWADCNEJU-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.54
Rot. Bonds2

About S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate

S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate (PubChem CID 155819895) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate
PubChem CID155819895
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC NameS-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate
SMILESCC(=O)SCC1(C)CC(=O)N1
InChIInChI=1S/C7H11NO2S/c1-5(9)11-4-7(2)3-6(10)8-7/h3-4H2,1-2H3,(H,8,10)
InChIKeyGVVRZIWADCNEJU-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
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-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate?
The IUPAC name of S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate (CID 155819895) is S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate?
The canonical SMILES for S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate is CC(=O)SCC1(C)CC(=O)N1.
What is the InChIKey of S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate?
The InChIKey is GVVRZIWADCNEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-5(9)11-4-7(2)3-6(10)8-7/h3-4H2,1-2H3,(H,8,10).
What are the key properties of S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate?
S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate has a molecular weight of 173.24 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methyl-4-oxoazetidin-2-yl)methyl] ethanethioate is sourced from PubChem (CID 155819895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).