1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one

C15H15NO2S — CID 118726243

IUPAC1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one
SMILESC#CCCCC(=O)N1C(=O)CC1Sc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-2-3-5-10-13(17)16-14(18)11-15(16)19-12-8-6-4-7-9-12/h1,4,6-9,15H,3,5,10-11H2
InChIKeyKFARKGVYNFUVMD-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.67
Rot. Bonds5

About 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one

1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one (PubChem CID 118726243) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one
PubChem CID118726243
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one
SMILESC#CCCCC(=O)N1C(=O)CC1Sc1ccccc1
InChIInChI=1S/C15H15NO2S/c1-2-3-5-10-13(17)16-14(18)11-15(16)19-12-8-6-4-7-9-12/h1,4,6-9,15H,3,5,10-11H2
InChIKeyKFARKGVYNFUVMD-UHFFFAOYSA-N
XLogP2.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one?
The IUPAC name of 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one (CID 118726243) is 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one.
What is the SMILES notation for 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one?
The canonical SMILES for 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one is C#CCCCC(=O)N1C(=O)CC1Sc1ccccc1.
What is the InChIKey of 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one?
The InChIKey is KFARKGVYNFUVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-2-3-5-10-13(17)16-14(18)11-15(16)19-12-8-6-4-7-9-12/h1,4,6-9,15H,3,5,10-11H2.
What are the key properties of 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one?
1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one has a molecular weight of 273.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynoyl-4-phenylsulfanylazetidin-2-one is sourced from PubChem (CID 118726243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).