1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine

C8H15F2NO2S — CID 167544020

IUPAC1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine
SMILESCC(C)(C)CS(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C8H15F2NO2S/c1-7(2,3)6-14(12,13)11-4-8(9,10)5-11/h4-6H2,1-3H3
InChIKeyHEQSYUHSSLCFGR-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.31
Rot. Bonds2

About 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine

1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine (PubChem CID 167544020) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine
PubChem CID167544020
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine
SMILESCC(C)(C)CS(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C8H15F2NO2S/c1-7(2,3)6-14(12,13)11-4-8(9,10)5-11/h4-6H2,1-3H3
InChIKeyHEQSYUHSSLCFGR-UHFFFAOYSA-N
XLogP1.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine?
The IUPAC name of 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine (CID 167544020) is 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine?
The canonical SMILES for 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine is CC(C)(C)CS(=O)(=O)N1CC(F)(F)C1.
What is the InChIKey of 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine?
The InChIKey is HEQSYUHSSLCFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c1-7(2,3)6-14(12,13)11-4-8(9,10)5-11/h4-6H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine?
1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine has a molecular weight of 227.28 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfonyl)-3,3-difluoroazetidine is sourced from PubChem (CID 167544020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).