1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one

C11H21NO3S — CID 106736553

IUPAC1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)CC1CNC1
InChIInChI=1S/C11H21NO3S/c1-11(2,3)16(14,15)5-4-10(13)6-9-7-12-8-9/h9,12H,4-8H2,1-3H3
InChIKeyYRWABOUNKODWGP-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.77
Rot. Bonds5

About 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one

1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one (PubChem CID 106736553) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one
PubChem CID106736553
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)CC1CNC1
InChIInChI=1S/C11H21NO3S/c1-11(2,3)16(14,15)5-4-10(13)6-9-7-12-8-9/h9,12H,4-8H2,1-3H3
InChIKeyYRWABOUNKODWGP-UHFFFAOYSA-N
XLogP0.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one 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-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one?
The IUPAC name of 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one (CID 106736553) is 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one.
What is the SMILES notation for 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one?
The canonical SMILES for 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one is CC(C)(C)S(=O)(=O)CCC(=O)CC1CNC1.
What is the InChIKey of 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one?
The InChIKey is YRWABOUNKODWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-11(2,3)16(14,15)5-4-10(13)6-9-7-12-8-9/h9,12H,4-8H2,1-3H3.
What are the key properties of 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one?
1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one has a molecular weight of 247.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one is sourced from PubChem (CID 106736553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).