5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one

C12H15FO2S — CID 23572361

IUPAC5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one
SMILESCOC(CSc1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C12H15FO2S/c1-9(14)7-11(15-2)8-16-12-5-3-10(13)4-6-12/h3-6,11H,7-8H2,1-2H3
InChIKeyMRJIFPYAJSCFOO-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.91
Rot. Bonds6

About 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one

5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one (PubChem CID 23572361) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one
PubChem CID23572361
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Name5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one
SMILESCOC(CSc1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C12H15FO2S/c1-9(14)7-11(15-2)8-16-12-5-3-10(13)4-6-12/h3-6,11H,7-8H2,1-2H3
InChIKeyMRJIFPYAJSCFOO-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one?
The IUPAC name of 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one (CID 23572361) is 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one?
The canonical SMILES for 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one is COC(CSc1ccc(F)cc1)CC(C)=O.
What is the InChIKey of 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one?
The InChIKey is MRJIFPYAJSCFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-9(14)7-11(15-2)8-16-12-5-3-10(13)4-6-12/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one?
5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one has a molecular weight of 242.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfanyl-4-methoxypentan-2-one is sourced from PubChem (CID 23572361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).