2-sulfanylethyl 2-fluoro-3-oxopentanoate

C7H11FO3S — CID 143828372

IUPAC2-sulfanylethyl 2-fluoro-3-oxopentanoate
SMILESCCC(=O)C(F)C(=O)OCCS
InChIInChI=1S/C7H11FO3S/c1-2-5(9)6(8)7(10)11-3-4-12/h6,12H,2-4H2,1H3
InChIKeyJQDVMUFMFMVKNC-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.78
Rot. Bonds5

About 2-sulfanylethyl 2-fluoro-3-oxopentanoate

2-sulfanylethyl 2-fluoro-3-oxopentanoate (PubChem CID 143828372) has the molecular formula C7H11FO3S and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-sulfanylethyl 2-fluoro-3-oxopentanoate.

Molecular Properties

Compound Name2-sulfanylethyl 2-fluoro-3-oxopentanoate
PubChem CID143828372
Molecular FormulaC7H11FO3S
Molecular Weight194.23 g/mol
Exact Mass194.04
IUPAC Name2-sulfanylethyl 2-fluoro-3-oxopentanoate
SMILESCCC(=O)C(F)C(=O)OCCS
InChIInChI=1S/C7H11FO3S/c1-2-5(9)6(8)7(10)11-3-4-12/h6,12H,2-4H2,1H3
InChIKeyJQDVMUFMFMVKNC-UHFFFAOYSA-N
XLogP0.78
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 2-fluoro-3-oxopentanoate?
The IUPAC name of 2-sulfanylethyl 2-fluoro-3-oxopentanoate (CID 143828372) is 2-sulfanylethyl 2-fluoro-3-oxopentanoate.
What is the SMILES notation for 2-sulfanylethyl 2-fluoro-3-oxopentanoate?
The canonical SMILES for 2-sulfanylethyl 2-fluoro-3-oxopentanoate is CCC(=O)C(F)C(=O)OCCS.
What is the InChIKey of 2-sulfanylethyl 2-fluoro-3-oxopentanoate?
The InChIKey is JQDVMUFMFMVKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3S/c1-2-5(9)6(8)7(10)11-3-4-12/h6,12H,2-4H2,1H3.
What are the key properties of 2-sulfanylethyl 2-fluoro-3-oxopentanoate?
2-sulfanylethyl 2-fluoro-3-oxopentanoate has a molecular weight of 194.23 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 2-fluoro-3-oxopentanoate is sourced from PubChem (CID 143828372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).