4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one

C12H15FOS — CID 43793961

IUPAC4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCCSCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FOS/c1-2-15-9-3-4-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9H2,1H3
InChIKeyXSGXJXZHNMSGBF-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.54
Rot. Bonds6

About 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one

4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one (PubChem CID 43793961) has the molecular formula C12H15FOS and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
PubChem CID43793961
Molecular FormulaC12H15FOS
Molecular Weight226.32 g/mol
Exact Mass226.08
IUPAC Name4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCCSCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FOS/c1-2-15-9-3-4-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9H2,1H3
InChIKeyXSGXJXZHNMSGBF-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
CID 107752472
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
4-[ethyl(propyl)amino]-1-(4-fluorophenyl)butan-1-one
CID 43792937
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 43218452
4-[3-(dimethylamino)propyl-ethylamino]-1-(4-fluorophenyl)butan-1-one
CID 102995017
4-butan-2-ylsulfinyl-1-(4-fluorophenyl)butan-1-one
CID 64638253
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one
CID 40663094

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one (CID 43793961) is 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one is CCSCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one?
The InChIKey is XSGXJXZHNMSGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FOS/c1-2-15-9-3-4-12(14)10-5-7-11(13)8-6-10/h5-8H,2-4,9H2,1H3.
What are the key properties of 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one?
4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one has a molecular weight of 226.32 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 43793961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).