2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one

C12H23NO3S — CID 72718937

IUPAC2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C12H23NO3S/c1-9(2)8-17(15,16)10-6-13(7-10)11(14)12(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyQTSYNLXVVSIBIO-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.31
Rot. Bonds3

About 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one

2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one (PubChem CID 72718937) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
PubChem CID72718937
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)C(C)(C)C)C1
InChIInChI=1S/C12H23NO3S/c1-9(2)8-17(15,16)10-6-13(7-10)11(14)12(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyQTSYNLXVVSIBIO-UHFFFAOYSA-N
XLogP1.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one (CID 72718937) is 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one is CC(C)CS(=O)(=O)C1CN(C(=O)C(C)(C)C)C1.
What is the InChIKey of 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The InChIKey is QTSYNLXVVSIBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(2)8-17(15,16)10-6-13(7-10)11(14)12(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one has a molecular weight of 261.39 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 72718937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).