2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one

C8H15NO3S — CID 71000774

IUPAC2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one
SMILESCC(C)C(=O)N1CC(S(C)(=O)=O)C1
InChIInChI=1S/C8H15NO3S/c1-6(2)8(10)9-4-7(5-9)13(3,11)12/h6-7H,4-5H2,1-3H3
InChIKeyALAQCMAIQLHIOR-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.10
Rot. Bonds2

About 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one

2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one (PubChem CID 71000774) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one
PubChem CID71000774
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one
SMILESCC(C)C(=O)N1CC(S(C)(=O)=O)C1
InChIInChI=1S/C8H15NO3S/c1-6(2)8(10)9-4-7(5-9)13(3,11)12/h6-7H,4-5H2,1-3H3
InChIKeyALAQCMAIQLHIOR-UHFFFAOYSA-N
XLogP-0.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one (CID 71000774) is 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one is CC(C)C(=O)N1CC(S(C)(=O)=O)C1.
What is the InChIKey of 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one?
The InChIKey is ALAQCMAIQLHIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-6(2)8(10)9-4-7(5-9)13(3,11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one?
2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one has a molecular weight of 205.28 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfonylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 71000774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).