4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one

C24H30FNO3S — CID 54536292

IUPAC4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one
SMILESO=C1CC(S(=O)Cc2ccccc2)N1CCOCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H30FNO3S/c25-22-13-11-20(12-14-22)8-4-1-2-7-16-29-17-15-26-23(27)18-24(26)30(28)19-21-9-5-3-6-10-21/h3,5-6,9-14,24H,1-2,4,7-8,15-19H2
InChIKeyYZZXEJNGYFODMK-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.45
Rot. Bonds13

About 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one

4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one (PubChem CID 54536292) has the molecular formula C24H30FNO3S and a molecular weight of 431.57 g/mol. Its IUPAC name is 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one.

Molecular Properties

Compound Name4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one
PubChem CID54536292
Molecular FormulaC24H30FNO3S
Molecular Weight431.57 g/mol
Exact Mass431.19
IUPAC Name4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one
SMILESO=C1CC(S(=O)Cc2ccccc2)N1CCOCCCCCCc1ccc(F)cc1
InChIInChI=1S/C24H30FNO3S/c25-22-13-11-20(12-14-22)8-4-1-2-7-16-29-17-15-26-23(27)18-24(26)30(28)19-21-9-5-3-6-10-21/h3,5-6,9-14,24H,1-2,4,7-8,15-19H2
InChIKeyYZZXEJNGYFODMK-UHFFFAOYSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one?
The IUPAC name of 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one (CID 54536292) is 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one.
What is the SMILES notation for 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one?
The canonical SMILES for 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one is O=C1CC(S(=O)Cc2ccccc2)N1CCOCCCCCCc1ccc(F)cc1.
What is the InChIKey of 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one?
The InChIKey is YZZXEJNGYFODMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3S/c25-22-13-11-20(12-14-22)8-4-1-2-7-16-29-17-15-26-23(27)18-24(26)30(28)19-21-9-5-3-6-10-21/h3,5-6,9-14,24H,1-2,4,7-8,15-19H2.
What are the key properties of 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one?
4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one has a molecular weight of 431.57 g/mol, XLogP of 4.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfinyl-1-[2-[6-(4-fluorophenyl)hexoxy]ethyl]azetidin-2-one is sourced from PubChem (CID 54536292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).