1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one

C8H15NO3S — CID 116583656

IUPAC1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CNC1
InChIInChI=1S/C8H15NO3S/c1-13(11,12)4-2-3-8(10)7-5-9-6-7/h7,9H,2-6H2,1H3
InChIKeyIXEVPOFIANQNNO-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.40
Rot. Bonds5

About 1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one

1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one (PubChem CID 116583656) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one
PubChem CID116583656
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CNC1
InChIInChI=1S/C8H15NO3S/c1-13(11,12)4-2-3-8(10)7-5-9-6-7/h7,9H,2-6H2,1H3
InChIKeyIXEVPOFIANQNNO-UHFFFAOYSA-N
XLogP-0.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-5-methylsulfonylpentan-1-one
CID 63351407
1-(4-methylcyclohexyl)-4-methylsulfonylbutan-1-one
CID 63192568
1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-one
CID 105084255
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfonylbutan-1-one
CID 112680687
1-(7-bicyclo[4.1.0]heptanyl)-4-methylsulfonylbutan-1-one
CID 114965091
(3S)-N-(3-methylsulfonylpropyl)piperidine-3-carboxamide
CID 81128243
6-methylsulfonyl-1-piperidin-4-ylhexan-3-one
CID 116563332
1-(azetidin-3-yl)propan-1-one;hydrochloride
CID 142435570
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-4-methylsulfonylbutan-1-one
CID 116585969
4-tert-butylsulfonyl-1-cyclopropylbutan-1-one
CID 106727074
1-cyclopropyl-4-propan-2-ylsulfonylbutan-1-one
CID 106727073
1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one
CID 116596820

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one (CID 116583656) is 1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)C1CNC1.
What is the InChIKey of 1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is IXEVPOFIANQNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-13(11,12)4-2-3-8(10)7-5-9-6-7/h7,9H,2-6H2,1H3.
What are the key properties of 1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one?
1-(azetidin-3-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 205.28 g/mol, XLogP of -0.40, 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-methylsulfonylbutan-1-one is sourced from PubChem (CID 116583656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).