1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one

C11H21NO2S — CID 118332981

IUPAC1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCS(=O)CC1CNC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)10(13)4-5-15(14)8-9-6-12-7-9/h9,12H,4-8H2,1-3H3
InChIKeyBOXOSMJNYUNFKW-UHFFFAOYSA-N
MW231.36 g/mol
LogP0.96
Rot. Bonds5

About 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one

1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one (PubChem CID 118332981) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one
PubChem CID118332981
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)CCS(=O)CC1CNC1
InChIInChI=1S/C11H21NO2S/c1-11(2,3)10(13)4-5-15(14)8-9-6-12-7-9/h9,12H,4-8H2,1-3H3
InChIKeyBOXOSMJNYUNFKW-UHFFFAOYSA-N
XLogP0.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one (CID 118332981) is 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)CCS(=O)CC1CNC1.
What is the InChIKey of 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one?
The InChIKey is BOXOSMJNYUNFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-11(2,3)10(13)4-5-15(14)8-9-6-12-7-9/h9,12H,4-8H2,1-3H3.
What are the key properties of 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one?
1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one has a molecular weight of 231.36 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 118332981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).