5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one

C13H17FO2S — CID 20806777

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one
SMILESCOC(CSCc1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C13H17FO2S/c1-10(15)7-13(16-2)9-17-8-11-3-5-12(14)6-4-11/h3-6,13H,7-9H2,1-2H3
InChIKeyMMIYFIQETCFNIW-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.05
Rot. Bonds7

About 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one

5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one (PubChem CID 20806777) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one
PubChem CID20806777
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one
SMILESCOC(CSCc1ccc(F)cc1)CC(C)=O
InChIInChI=1S/C13H17FO2S/c1-10(15)7-13(16-2)9-17-8-11-3-5-12(14)6-4-11/h3-6,13H,7-9H2,1-2H3
InChIKeyMMIYFIQETCFNIW-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one (CID 20806777) is 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one is COC(CSCc1ccc(F)cc1)CC(C)=O.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one?
The InChIKey is MMIYFIQETCFNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-10(15)7-13(16-2)9-17-8-11-3-5-12(14)6-4-11/h3-6,13H,7-9H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one?
5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one is sourced from PubChem (CID 20806777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).