[3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate

C7H11FO4S — CID 85185907

IUPAC[3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
SMILESCC(=O)OC1SC(CO)C(O)C1F
InChIInChI=1S/C7H11FO4S/c1-3(10)12-7-5(8)6(11)4(2-9)13-7/h4-7,9,11H,2H2,1H3
InChIKeyIFXYWRZTVLGCFP-UHFFFAOYSA-N
MW210.23 g/mol
LogP-0.32
Rot. Bonds2

About [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate

[3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate (PubChem CID 85185907) has the molecular formula C7H11FO4S and a molecular weight of 210.23 g/mol. Its IUPAC name is [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate.

Molecular Properties

Compound Name[3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
PubChem CID85185907
Molecular FormulaC7H11FO4S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name[3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
SMILESCC(=O)OC1SC(CO)C(O)C1F
InChIInChI=1S/C7H11FO4S/c1-3(10)12-7-5(8)6(11)4(2-9)13-7/h4-7,9,11H,2H2,1H3
InChIKeyIFXYWRZTVLGCFP-UHFFFAOYSA-N
XLogP-0.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate?
The IUPAC name of [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate (CID 85185907) is [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate.
What is the SMILES notation for [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate?
The canonical SMILES for [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate is CC(=O)OC1SC(CO)C(O)C1F.
What is the InChIKey of [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate?
The InChIKey is IFXYWRZTVLGCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO4S/c1-3(10)12-7-5(8)6(11)4(2-9)13-7/h4-7,9,11H,2H2,1H3.
What are the key properties of [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate?
[3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate has a molecular weight of 210.23 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate is sourced from PubChem (CID 85185907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).