3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide

C12H19F2NO2S — CID 115051469

IUPAC3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(C2C3CCC(CC2(F)F)N3)C1
InChIInChI=1S/C12H19F2NO2S/c13-12(14)6-9-3-4-10(15-9)11(12)8-2-1-5-18(16,17)7-8/h8-11,15H,1-7H2
InChIKeySVKZINDHHSLULG-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.59
Rot. Bonds1

About 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide

3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide (PubChem CID 115051469) has the molecular formula C12H19F2NO2S and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
PubChem CID115051469
Molecular FormulaC12H19F2NO2S
Molecular Weight279.35 g/mol
Exact Mass279.11
IUPAC Name3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(C2C3CCC(CC2(F)F)N3)C1
InChIInChI=1S/C12H19F2NO2S/c13-12(14)6-9-3-4-10(15-9)11(12)8-2-1-5-18(16,17)7-8/h8-11,15H,1-7H2
InChIKeySVKZINDHHSLULG-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 167269058
1-(1,1-dioxothiolan-3-yl)-5,5,5-trifluoro-N-propylpentan-2-amine
CID 105156305
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5,5,5-trifluoropentan-2-amine
CID 105156428
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
CID 105174291
1-(1,1-dioxothiolan-3-yl)-N-ethyl-6,6,6-trifluorohexan-2-amine
CID 105174416
4-(3,3-Difluoropiperidin-4-yl)thiane 1,1-dioxide
CID 105426914
3-Fluoro-3-(2-propylsulfonylethyl)-8-azabicyclo[3.2.1]octane
CID 106735919
3-(2-Tert-butylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 106735920
3-(2-Ethylsulfonylethyl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 106735921
2-(3-Methylsulfonylpropyl)-4-(trifluoromethyl)piperidine
CID 106778111
2-(3-Ethylsulfonylpropyl)-3-(trifluoromethyl)piperidine
CID 106779376
2-(3-Ethylsulfonylpropyl)-4-(trifluoromethyl)piperidine
CID 106779390

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide?
The IUPAC name of 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide (CID 115051469) is 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide.
What is the SMILES notation for 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide?
The canonical SMILES for 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide is O=S1(=O)CCCC(C2C3CCC(CC2(F)F)N3)C1.
What is the InChIKey of 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide?
The InChIKey is SVKZINDHHSLULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2S/c13-12(14)6-9-3-4-10(15-9)11(12)8-2-1-5-18(16,17)7-8/h8-11,15H,1-7H2.
What are the key properties of 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide?
3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide has a molecular weight of 279.35 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide is sourced from PubChem (CID 115051469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).