S-(2-oxoethyl) ethanethioate

C4H6O2S — CID 18759417

IUPACS-(2-oxoethyl) ethanethioate
SMILESCC(=O)SCC=O
InChIInChI=1S/C4H6O2S/c1-4(6)7-3-2-5/h2H,3H2,1H3
InChIKeyUAYIIEYPYAPJGB-UHFFFAOYSA-N
MW118.16 g/mol
LogP0.47
Rot. Bonds2

About S-(2-oxoethyl) ethanethioate

S-(2-oxoethyl) ethanethioate (PubChem CID 18759417) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is S-(2-oxoethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-oxoethyl) ethanethioate
PubChem CID18759417
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC NameS-(2-oxoethyl) ethanethioate
SMILESCC(=O)SCC=O
InChIInChI=1S/C4H6O2S/c1-4(6)7-3-2-5/h2H,3H2,1H3
InChIKeyUAYIIEYPYAPJGB-UHFFFAOYSA-N
XLogP0.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-oxoethyl) ethanethioate?
The IUPAC name of S-(2-oxoethyl) ethanethioate (CID 18759417) is S-(2-oxoethyl) ethanethioate.
What is the SMILES notation for S-(2-oxoethyl) ethanethioate?
The canonical SMILES for S-(2-oxoethyl) ethanethioate is CC(=O)SCC=O.
What is the InChIKey of S-(2-oxoethyl) ethanethioate?
The InChIKey is UAYIIEYPYAPJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c1-4(6)7-3-2-5/h2H,3H2,1H3.
What are the key properties of S-(2-oxoethyl) ethanethioate?
S-(2-oxoethyl) ethanethioate has a molecular weight of 118.16 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-oxoethyl) ethanethioate is sourced from PubChem (CID 18759417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).