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

C6H9NO2S — CID 23035702

IUPACS-(3-methyl-4-oxoazetidin-2-yl) ethanethioate
SMILESCC(=O)SC1NC(=O)C1C
InChIInChI=1S/C6H9NO2S/c1-3-5(9)7-6(3)10-4(2)8/h3,6H,1-2H3,(H,7,9)
InChIKeyKPHYGJJUSMSMGM-UHFFFAOYSA-N
MW159.21 g/mol
LogP0.36
Rot. Bonds1

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

S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate (PubChem CID 23035702) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate.

Molecular Properties

Compound NameS-(3-methyl-4-oxoazetidin-2-yl) ethanethioate
PubChem CID23035702
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC NameS-(3-methyl-4-oxoazetidin-2-yl) ethanethioate
SMILESCC(=O)SC1NC(=O)C1C
InChIInChI=1S/C6H9NO2S/c1-3-5(9)7-6(3)10-4(2)8/h3,6H,1-2H3,(H,7,9)
InChIKeyKPHYGJJUSMSMGM-UHFFFAOYSA-N
XLogP0.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.36
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-(3-methyl-4-oxoazetidin-2-yl) ethanethioate?
The IUPAC name of S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate (CID 23035702) is S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate.
What is the SMILES notation for S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate?
The canonical SMILES for S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate is CC(=O)SC1NC(=O)C1C.
What is the InChIKey of S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate?
The InChIKey is KPHYGJJUSMSMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-3-5(9)7-6(3)10-4(2)8/h3,6H,1-2H3,(H,7,9).
What are the key properties of S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate?
S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate has a molecular weight of 159.21 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methyl-4-oxoazetidin-2-yl) ethanethioate is sourced from PubChem (CID 23035702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).