tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate

C14H17FO3S — CID 134832635

IUPACtert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
SMILESCC(=O)C(F)(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17FO3S/c1-10(16)14(15,12(17)18-13(2,3)4)19-11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyMDCREFPSTLDMFC-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate

tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate (PubChem CID 134832635) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
PubChem CID134832635
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Nametert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
SMILESCC(=O)C(F)(Sc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H17FO3S/c1-10(16)14(15,12(17)18-13(2,3)4)19-11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKeyMDCREFPSTLDMFC-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.38
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

Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
CID 546353
Ethyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate
CID 10355041
trans-tert-butyl (1S,2R)-2-(benzenesulfonyl)-2-fluorocyclopropane-1-carboxylate
CID 10924568
trans-tert-butyl (1S,2R)-2-(benzenesulfinyl)-2-fluorocyclopropane-1-carboxylate
CID 101902641
trans-tert-butyl (1S,2R)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
CID 101902642
ethyl (2R)-2-[2-(benzenesulfonyl)ethyl]-2-fluoro-3-oxobutanoate
CID 102084436
Ethyl 4,4-difluoro-3-oxo-4-phenylsulfanylbutanoate
CID 129880378
Ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
CID 135057674
ethyl (2Z)-4,4,4-trifluoro-2-[methyl(phenyl)-lambda4-sulfanylidene]-3-oxobutanoate
CID 135058875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?
The IUPAC name of tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate (CID 134832635) is tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?
The canonical SMILES for tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate is CC(=O)C(F)(Sc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?
The InChIKey is MDCREFPSTLDMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-10(16)14(15,12(17)18-13(2,3)4)19-11-8-6-5-7-9-11/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate?
tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate has a molecular weight of 284.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-3-oxo-2-phenylsulfanylbutanoate is sourced from PubChem (CID 134832635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).