(2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate

C7H11FO3S — CID 174406416

IUPAC(2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate
SMILESCSC(F)COC(=O)CC(C)=O
InChIInChI=1S/C7H11FO3S/c1-5(9)3-7(10)11-4-6(8)12-2/h6H,3-4H2,1-2H3
InChIKeyIEIFZHRTEDKNEJ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.17
Rot. Bonds5

About (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate

(2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate (PubChem CID 174406416) has the molecular formula C7H11FO3S and a molecular weight of 194.23 g/mol. Its IUPAC name is (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate.

Molecular Properties

Compound Name(2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate
PubChem CID174406416
Molecular FormulaC7H11FO3S
Molecular Weight194.23 g/mol
Exact Mass194.04
IUPAC Name(2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate
SMILESCSC(F)COC(=O)CC(C)=O
InChIInChI=1S/C7H11FO3S/c1-5(9)3-7(10)11-4-6(8)12-2/h6H,3-4H2,1-2H3
InChIKeyIEIFZHRTEDKNEJ-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate?
The IUPAC name of (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate (CID 174406416) is (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate.
What is the SMILES notation for (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate?
The canonical SMILES for (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate is CSC(F)COC(=O)CC(C)=O.
What is the InChIKey of (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate?
The InChIKey is IEIFZHRTEDKNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3S/c1-5(9)3-7(10)11-4-6(8)12-2/h6H,3-4H2,1-2H3.
What are the key properties of (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate?
(2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate has a molecular weight of 194.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-2-methylsulfanylethyl) 3-oxobutanoate is sourced from PubChem (CID 174406416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).