1-(4-fluorophenyl)-2-pentylsulfinylethanone

C13H17FO2S — CID 107764510

IUPAC1-(4-fluorophenyl)-2-pentylsulfinylethanone
SMILESCCCCCS(=O)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2S/c1-2-3-4-9-17(16)10-13(15)11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyJLLGQKAJBRWXLU-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.95
Rot. Bonds7

About 1-(4-fluorophenyl)-2-pentylsulfinylethanone

1-(4-fluorophenyl)-2-pentylsulfinylethanone (PubChem CID 107764510) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-pentylsulfinylethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-pentylsulfinylethanone
PubChem CID107764510
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name1-(4-fluorophenyl)-2-pentylsulfinylethanone
SMILESCCCCCS(=O)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2S/c1-2-3-4-9-17(16)10-13(15)11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3
InChIKeyJLLGQKAJBRWXLU-UHFFFAOYSA-N
XLogP2.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.95
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-(2-fluorophenyl)-2-pentylsulfinylethanone
CID 107765698
1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
CID 107752472
1-(4-fluorophenyl)-4-heptoxybutan-1-one
CID 43793694
4-[ethyl(propyl)amino]-1-(4-fluorophenyl)butan-1-one
CID 43792937
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
1-(2,4-difluorophenyl)-2-propylsulfinylethanone
CID 64639884
4-butan-2-ylsulfinyl-1-(4-fluorophenyl)butan-1-one
CID 64638253
triethyl-[2-(4-fluorophenyl)-2-oxoethyl]azanium
CID 19862916
butyl N-[2-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 138473238
1-butylsulfinylpropan-2-one
CID 64640941

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-pentylsulfinylethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-pentylsulfinylethanone (CID 107764510) is 1-(4-fluorophenyl)-2-pentylsulfinylethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-pentylsulfinylethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-pentylsulfinylethanone is CCCCCS(=O)CC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-pentylsulfinylethanone?
The InChIKey is JLLGQKAJBRWXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-2-3-4-9-17(16)10-13(15)11-5-7-12(14)8-6-11/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-pentylsulfinylethanone?
1-(4-fluorophenyl)-2-pentylsulfinylethanone has a molecular weight of 256.34 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-pentylsulfinylethanone is sourced from PubChem (CID 107764510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).