4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one

C14H19FOS — CID 43218954

IUPAC4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCC(C)(C)SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FOS/c1-14(2,3)17-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyHTQWXGCBYDWSLH-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.32
Rot. Bonds5

About 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one

4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one (PubChem CID 43218954) has the molecular formula C14H19FOS and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
PubChem CID43218954
Molecular FormulaC14H19FOS
Molecular Weight254.37 g/mol
Exact Mass254.11
IUPAC Name4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCC(C)(C)SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FOS/c1-14(2,3)17-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3
InChIKeyHTQWXGCBYDWSLH-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.32
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-bromophenyl)-4-tert-butylsulfanylbutan-1-one
CID 43218955
4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43793961
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
CID 107752472
4-[ethyl(propyl)amino]-1-(4-fluorophenyl)butan-1-one
CID 43792937
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 63737311
3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64644091
1-(4-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butan-1-one
CID 43792985
1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 43218452
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
4-[3-(dimethylamino)propyl-ethylamino]-1-(4-fluorophenyl)butan-1-one
CID 102995017

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one (CID 43218954) is 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one is CC(C)(C)SCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one?
The InChIKey is HTQWXGCBYDWSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FOS/c1-14(2,3)17-10-4-5-13(16)11-6-8-12(15)9-7-11/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one?
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one has a molecular weight of 254.37 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 43218954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).