1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one

C13H12FNO2S — CID 106923993

IUPAC1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one
SMILESO=C(CCCSc1ncco1)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO2S/c14-11-5-3-10(4-6-11)12(16)2-1-9-18-13-15-7-8-17-13/h3-8H,1-2,9H2
InChIKeyXFGBUJKSMBWYII-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.57
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one

1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one (PubChem CID 106923993) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one
PubChem CID106923993
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one
SMILESO=C(CCCSc1ncco1)c1ccc(F)cc1
InChIInChI=1S/C13H12FNO2S/c14-11-5-3-10(4-6-11)12(16)2-1-9-18-13-15-7-8-17-13/h3-8H,1-2,9H2
InChIKeyXFGBUJKSMBWYII-UHFFFAOYSA-N
XLogP3.57
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one (CID 106923993) is 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one is O=C(CCCSc1ncco1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one?
The InChIKey is XFGBUJKSMBWYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c14-11-5-3-10(4-6-11)12(16)2-1-9-18-13-15-7-8-17-13/h3-8H,1-2,9H2.
What are the key properties of 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one?
1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one has a molecular weight of 265.31 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(1,3-oxazol-2-ylsulfanyl)butan-1-one is sourced from PubChem (CID 106923993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).