ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate

C14H17FO3S — CID 11572769

IUPACethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate
SMILESCCCC(Sc1ccc(F)cc1)C(=O)C(=O)OCC
InChIInChI=1S/C14H17FO3S/c1-3-5-12(13(16)14(17)18-4-2)19-11-8-6-10(15)7-9-11/h6-9,12H,3-5H2,1-2H3
InChIKeyQFGDJDDPCNMNTA-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.22
Rot. Bonds7

About ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate

ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate (PubChem CID 11572769) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate
PubChem CID11572769
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Nameethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate
SMILESCCCC(Sc1ccc(F)cc1)C(=O)C(=O)OCC
InChIInChI=1S/C14H17FO3S/c1-3-5-12(13(16)14(17)18-4-2)19-11-8-6-10(15)7-9-11/h6-9,12H,3-5H2,1-2H3
InChIKeyQFGDJDDPCNMNTA-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(4-fluorophenyl)sulfanyl-3-oxo-butanoate
CID 49776860
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
Ethyl 2-(4-fluorophenylthio)acetate
CID 271497
Ethyl 4,4,4-trifluoro-3-(phenylsulfanyl)butanoate
CID 14062054
2-(4-Fluorophenylthio)ethyl acetate
CID 155919895
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
1-Phenylthio-1-acetoxy-2-propanone
CID 538985
Methyl 5-phenylsulfanylpentanoate
CID 12718410
Methyl 6-phenylsulfanylhexanoate
CID 13839703
Ethyl 3-[(4-fluorophenyl)thio]propanoate
CID 2781668
Ethyl 4-(4-fluorophenyl)sulfanylbutanoate
CID 20314604
6-(3-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531604

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate (CID 11572769) is ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate is CCCC(Sc1ccc(F)cc1)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate?
The InChIKey is QFGDJDDPCNMNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-3-5-12(13(16)14(17)18-4-2)19-11-8-6-10(15)7-9-11/h6-9,12H,3-5H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate?
ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate has a molecular weight of 284.35 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)sulfanyl-2-oxohexanoate is sourced from PubChem (CID 11572769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).