1-(2-fluorophenyl)-2-pentylsulfinylethanone

C13H17FO2S — CID 107765698

IUPAC1-(2-fluorophenyl)-2-pentylsulfinylethanone
SMILESCCCCCS(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-2-3-6-9-17(16)10-13(15)11-7-4-5-8-12(11)14/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyXBJIALAPHAUYAS-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.95
Rot. Bonds7

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

1-(2-fluorophenyl)-2-pentylsulfinylethanone (PubChem CID 107765698) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-pentylsulfinylethanone.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-pentylsulfinylethanone
PubChem CID107765698
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name1-(2-fluorophenyl)-2-pentylsulfinylethanone
SMILESCCCCCS(=O)CC(=O)c1ccccc1F
InChIInChI=1S/C13H17FO2S/c1-2-3-6-9-17(16)10-13(15)11-7-4-5-8-12(11)14/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyXBJIALAPHAUYAS-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'}

Analyze 1-(2-fluorophenyl)-2-pentylsulfinylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-pentylsulfinylethanone?
The IUPAC name of 1-(2-fluorophenyl)-2-pentylsulfinylethanone (CID 107765698) is 1-(2-fluorophenyl)-2-pentylsulfinylethanone.
What is the SMILES notation for 1-(2-fluorophenyl)-2-pentylsulfinylethanone?
The canonical SMILES for 1-(2-fluorophenyl)-2-pentylsulfinylethanone is CCCCCS(=O)CC(=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-pentylsulfinylethanone?
The InChIKey is XBJIALAPHAUYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-2-3-6-9-17(16)10-13(15)11-7-4-5-8-12(11)14/h4-5,7-8H,2-3,6,9-10H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-2-pentylsulfinylethanone?
1-(2-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-(2-fluorophenyl)-2-pentylsulfinylethanone is sourced from PubChem (CID 107765698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).