ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate

C12H13FO3S — CID 10355041

IUPACethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
SMILESCCOC(=O)C(F)(Sc1ccccc1)C(C)=O
InChIInChI=1S/C12H13FO3S/c1-3-16-11(15)12(13,9(2)14)17-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyAJNWQAJTCSJPEY-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.60
Rot. Bonds5

About ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate

ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate (PubChem CID 10355041) has the molecular formula C12H13FO3S and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
PubChem CID10355041
Molecular FormulaC12H13FO3S
Molecular Weight256.30 g/mol
Exact Mass256.06
IUPAC Nameethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
SMILESCCOC(=O)C(F)(Sc1ccccc1)C(C)=O
InChIInChI=1S/C12H13FO3S/c1-3-16-11(15)12(13,9(2)14)17-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeyAJNWQAJTCSJPEY-UHFFFAOYSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.60
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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Related Compounds

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl Fluoro(phenylthio)acetate
CID 11148583
Ethyl 3-phenylthiopropionate
CID 320403
Acetic acid, difluoro(phenylthio)-, ethyl ester
CID 10775925
Methyl-4-(phenylthio)butanoate
CID 12718409
Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
(Phenylthio)acetic acid, propyl ester
CID 177292
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Dimethyl 2-phenylsulfanylpropanedioate
CID 10868400
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?
The IUPAC name of ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate (CID 10355041) is ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?
The canonical SMILES for ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate is CCOC(=O)C(F)(Sc1ccccc1)C(C)=O.
What is the InChIKey of ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?
The InChIKey is AJNWQAJTCSJPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3S/c1-3-16-11(15)12(13,9(2)14)17-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?
ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate has a molecular weight of 256.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate is sourced from PubChem (CID 10355041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).