1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one

C14H19FOS — CID 107752472

IUPAC1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
SMILESCCCCCSCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FOS/c1-2-3-4-10-17-11-9-14(16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2,1H3
InChIKeyJIECZNZULMFWOM-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.32
Rot. Bonds8

About 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one

1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one (PubChem CID 107752472) has the molecular formula C14H19FOS and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
PubChem CID107752472
Molecular FormulaC14H19FOS
Molecular Weight254.37 g/mol
Exact Mass254.11
IUPAC Name1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
SMILESCCCCCSCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C14H19FOS/c1-2-3-4-10-17-11-9-14(16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2,1H3
InChIKeyJIECZNZULMFWOM-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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

4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43793961
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
1-(4-fluorophenyl)-2-pentylsulfinylethanone
CID 107764510
4-(4-fluorophenyl)-N-heptyl-4-oxobutanamide
CID 10402147
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
1-(4-bromophenyl)-2-pentylsulfanylethanone
CID 107752481
ethyl (3R)-3-[3-(4-fluorophenyl)-3-oxopropyl]sulfanylbutanoate
CID 97158700
4-[ethyl(propyl)amino]-1-(4-fluorophenyl)butan-1-one
CID 43792937
3-decylsulfanyl-1-(4-fluorophenyl)propan-1-ol
CID 10471632

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one (CID 107752472) is 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one is CCCCCSCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one?
The InChIKey is JIECZNZULMFWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FOS/c1-2-3-4-10-17-11-9-14(16)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one?
1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one has a molecular weight of 254.37 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one is sourced from PubChem (CID 107752472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).