S-(azetidin-3-yl) ethanethioate

C5H9NOS — CID 55300296

IUPACS-(azetidin-3-yl) ethanethioate
SMILESCC(=O)SC1CNC1
InChIInChI=1S/C5H9NOS/c1-4(7)8-5-2-6-3-5/h5-6H,2-3H2,1H3
InChIKeyMSDPQMLGLORYHQ-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.24
Rot. Bonds1

About S-(azetidin-3-yl) ethanethioate

S-(azetidin-3-yl) ethanethioate (PubChem CID 55300296) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is S-(azetidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(azetidin-3-yl) ethanethioate
PubChem CID55300296
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC NameS-(azetidin-3-yl) ethanethioate
SMILESCC(=O)SC1CNC1
InChIInChI=1S/C5H9NOS/c1-4(7)8-5-2-6-3-5/h5-6H,2-3H2,1H3
InChIKeyMSDPQMLGLORYHQ-UHFFFAOYSA-N
XLogP0.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.24
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-(azetidin-3-yl) ethanethioate?
The IUPAC name of S-(azetidin-3-yl) ethanethioate (CID 55300296) is S-(azetidin-3-yl) ethanethioate.
What is the SMILES notation for S-(azetidin-3-yl) ethanethioate?
The canonical SMILES for S-(azetidin-3-yl) ethanethioate is CC(=O)SC1CNC1.
What is the InChIKey of S-(azetidin-3-yl) ethanethioate?
The InChIKey is MSDPQMLGLORYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-4(7)8-5-2-6-3-5/h5-6H,2-3H2,1H3.
What are the key properties of S-(azetidin-3-yl) ethanethioate?
S-(azetidin-3-yl) ethanethioate has a molecular weight of 131.20 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(azetidin-3-yl) ethanethioate is sourced from PubChem (CID 55300296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).