4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide

C12H19F2NO2S — CID 115051470

IUPAC4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(C2C3CCC(CC2(F)F)N3)CC1
InChIInChI=1S/C12H19F2NO2S/c13-12(14)7-9-1-2-10(15-9)11(12)8-3-5-18(16,17)6-4-8/h8-11,15H,1-7H2
InChIKeySWCANUFSWINVJC-UHFFFAOYSA-N
MW279.35 g/mol
LogP1.59
Rot. Bonds1

About 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide

4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide (PubChem CID 115051470) has the molecular formula C12H19F2NO2S and a molecular weight of 279.35 g/mol. Its IUPAC name is 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
PubChem CID115051470
Molecular FormulaC12H19F2NO2S
Molecular Weight279.35 g/mol
Exact Mass279.11
IUPAC Name4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(C2C3CCC(CC2(F)F)N3)CC1
InChIInChI=1S/C12H19F2NO2S/c13-12(14)7-9-1-2-10(15-9)11(12)8-3-5-18(16,17)6-4-8/h8-11,15H,1-7H2
InChIKeySWCANUFSWINVJC-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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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide (CID 115051470) is 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide is O=S1(=O)CCC(C2C3CCC(CC2(F)F)N3)CC1.
What is the InChIKey of 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide?
The InChIKey is SWCANUFSWINVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO2S/c13-12(14)7-9-1-2-10(15-9)11(12)8-3-5-18(16,17)6-4-8/h8-11,15H,1-7H2.
What are the key properties of 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide?
4-(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 4-(3,3-difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide is sourced from PubChem (CID 115051470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).