3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

C15H14F2O3S — CID 171974488

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3ccc4c(c3)OC(F)(F)O4)CC1CCC2
InChIInChI=1S/C15H14F2O3S/c16-15(17)19-13-5-4-9(8-14(13)20-15)10-6-11-2-1-3-12(7-10)21(11)18/h4-6,8,11-12H,1-3,7H2
InChIKeyTUYDPMDVGUBROI-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.46
Rot. Bonds1

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (PubChem CID 171974488) has the molecular formula C15H14F2O3S and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
PubChem CID171974488
Molecular FormulaC15H14F2O3S
Molecular Weight312.34 g/mol
Exact Mass312.06
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3ccc4c(c3)OC(F)(F)O4)CC1CCC2
InChIInChI=1S/C15H14F2O3S/c16-15(17)19-13-5-4-9(8-14(13)20-15)10-6-11-2-1-3-12(7-10)21(11)18/h4-6,8,11-12H,1-3,7H2
InChIKeyTUYDPMDVGUBROI-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (CID 171974488) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is O=S1C2C=C(c3ccc4c(c3)OC(F)(F)O4)CC1CCC2.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The InChIKey is TUYDPMDVGUBROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O3S/c16-15(17)19-13-5-4-9(8-14(13)20-15)10-6-11-2-1-3-12(7-10)21(11)18/h4-6,8,11-12H,1-3,7H2.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide has a molecular weight of 312.34 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is sourced from PubChem (CID 171974488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).