3,3-diethyl-4-phenylsulfanylazetidin-2-one

C13H17NOS — CID 11368343

IUPAC3,3-diethyl-4-phenylsulfanylazetidin-2-one
SMILESCCC1(CC)C(=O)NC1Sc1ccccc1
InChIInChI=1S/C13H17NOS/c1-3-13(4-2)11(15)14-12(13)16-10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3,(H,14,15)
InChIKeyPHWHGWRIBIMMIS-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.04
Rot. Bonds4

About 3,3-diethyl-4-phenylsulfanylazetidin-2-one

3,3-diethyl-4-phenylsulfanylazetidin-2-one (PubChem CID 11368343) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3,3-diethyl-4-phenylsulfanylazetidin-2-one.

Molecular Properties

Compound Name3,3-diethyl-4-phenylsulfanylazetidin-2-one
PubChem CID11368343
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3,3-diethyl-4-phenylsulfanylazetidin-2-one
SMILESCCC1(CC)C(=O)NC1Sc1ccccc1
InChIInChI=1S/C13H17NOS/c1-3-13(4-2)11(15)14-12(13)16-10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3,(H,14,15)
InChIKeyPHWHGWRIBIMMIS-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-4-phenylsulfanylazetidin-2-one?
The IUPAC name of 3,3-diethyl-4-phenylsulfanylazetidin-2-one (CID 11368343) is 3,3-diethyl-4-phenylsulfanylazetidin-2-one.
What is the SMILES notation for 3,3-diethyl-4-phenylsulfanylazetidin-2-one?
The canonical SMILES for 3,3-diethyl-4-phenylsulfanylazetidin-2-one is CCC1(CC)C(=O)NC1Sc1ccccc1.
What is the InChIKey of 3,3-diethyl-4-phenylsulfanylazetidin-2-one?
The InChIKey is PHWHGWRIBIMMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-3-13(4-2)11(15)14-12(13)16-10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3,3-diethyl-4-phenylsulfanylazetidin-2-one?
3,3-diethyl-4-phenylsulfanylazetidin-2-one has a molecular weight of 235.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-4-phenylsulfanylazetidin-2-one is sourced from PubChem (CID 11368343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).