4-(azetidin-3-ylmethylsulfinyl)butan-2-one

C8H15NO2S — CID 118335446

IUPAC4-(azetidin-3-ylmethylsulfinyl)butan-2-one
SMILESCC(=O)CCS(=O)CC1CNC1
InChIInChI=1S/C8H15NO2S/c1-7(10)2-3-12(11)6-8-4-9-5-8/h8-9H,2-6H2,1H3
InChIKeyQHWLNSDXHMMHRC-UHFFFAOYSA-N
MW189.28 g/mol
LogP-0.07
Rot. Bonds5

About 4-(azetidin-3-ylmethylsulfinyl)butan-2-one

4-(azetidin-3-ylmethylsulfinyl)butan-2-one (PubChem CID 118335446) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethylsulfinyl)butan-2-one.

Molecular Properties

Compound Name4-(azetidin-3-ylmethylsulfinyl)butan-2-one
PubChem CID118335446
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name4-(azetidin-3-ylmethylsulfinyl)butan-2-one
SMILESCC(=O)CCS(=O)CC1CNC1
InChIInChI=1S/C8H15NO2S/c1-7(10)2-3-12(11)6-8-4-9-5-8/h8-9H,2-6H2,1H3
InChIKeyQHWLNSDXHMMHRC-UHFFFAOYSA-N
XLogP-0.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethylsulfinyl)butan-2-one?
The IUPAC name of 4-(azetidin-3-ylmethylsulfinyl)butan-2-one (CID 118335446) is 4-(azetidin-3-ylmethylsulfinyl)butan-2-one.
What is the SMILES notation for 4-(azetidin-3-ylmethylsulfinyl)butan-2-one?
The canonical SMILES for 4-(azetidin-3-ylmethylsulfinyl)butan-2-one is CC(=O)CCS(=O)CC1CNC1.
What is the InChIKey of 4-(azetidin-3-ylmethylsulfinyl)butan-2-one?
The InChIKey is QHWLNSDXHMMHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7(10)2-3-12(11)6-8-4-9-5-8/h8-9H,2-6H2,1H3.
What are the key properties of 4-(azetidin-3-ylmethylsulfinyl)butan-2-one?
4-(azetidin-3-ylmethylsulfinyl)butan-2-one has a molecular weight of 189.28 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethylsulfinyl)butan-2-one is sourced from PubChem (CID 118335446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).