4-fluoro-1,3-oxathiolan-2-one

C3H3FO2S — CID 59128125

IUPAC4-fluoro-1,3-oxathiolan-2-one
SMILESO=C1OCC(F)S1
InChIInChI=1S/C3H3FO2S/c4-2-1-6-3(5)7-2/h2H,1H2
InChIKeyJDRMEEKTEPYKGF-UHFFFAOYSA-N
MW122.12 g/mol
LogP1.17
Rot. Bonds

About 4-fluoro-1,3-oxathiolan-2-one

4-fluoro-1,3-oxathiolan-2-one (PubChem CID 59128125) has the molecular formula C3H3FO2S and a molecular weight of 122.12 g/mol. Its IUPAC name is 4-fluoro-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name4-fluoro-1,3-oxathiolan-2-one
PubChem CID59128125
Molecular FormulaC3H3FO2S
Molecular Weight122.12 g/mol
Exact Mass121.98
IUPAC Name4-fluoro-1,3-oxathiolan-2-one
SMILESO=C1OCC(F)S1
InChIInChI=1S/C3H3FO2S/c4-2-1-6-3(5)7-2/h2H,1H2
InChIKeyJDRMEEKTEPYKGF-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 51.17
H-Bond Donors ≤ 50
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 4-fluoro-1,3-oxathiolan-2-one?
The IUPAC name of 4-fluoro-1,3-oxathiolan-2-one (CID 59128125) is 4-fluoro-1,3-oxathiolan-2-one.
What is the SMILES notation for 4-fluoro-1,3-oxathiolan-2-one?
The canonical SMILES for 4-fluoro-1,3-oxathiolan-2-one is O=C1OCC(F)S1.
What is the InChIKey of 4-fluoro-1,3-oxathiolan-2-one?
The InChIKey is JDRMEEKTEPYKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3FO2S/c4-2-1-6-3(5)7-2/h2H,1H2.
What are the key properties of 4-fluoro-1,3-oxathiolan-2-one?
4-fluoro-1,3-oxathiolan-2-one has a molecular weight of 122.12 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,3-oxathiolan-2-one is sourced from PubChem (CID 59128125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).