3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

C15H15F3O2S — CID 171974178

IUPAC3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3ccccc3OC(F)(F)F)CC1CCC2
InChIInChI=1S/C15H15F3O2S/c16-15(17,18)20-14-7-2-1-6-13(14)10-8-11-4-3-5-12(9-10)21(11)19/h1-2,6-8,11-12H,3-5,9H2
InChIKeyCRFZEDMSRDUFFZ-UHFFFAOYSA-N
MW316.34 g/mol
LogP4.04
Rot. Bonds2

About 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide

3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (PubChem CID 171974178) has the molecular formula C15H15F3O2S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.

Molecular Properties

Compound Name3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
PubChem CID171974178
Molecular FormulaC15H15F3O2S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
SMILESO=S1C2C=C(c3ccccc3OC(F)(F)F)CC1CCC2
InChIInChI=1S/C15H15F3O2S/c16-15(17,18)20-14-7-2-1-6-13(14)10-8-11-4-3-5-12(9-10)21(11)19/h1-2,6-8,11-12H,3-5,9H2
InChIKeyCRFZEDMSRDUFFZ-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974126
3-quinolin-4-yl-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974601
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974488
6-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-naphthalen-1-one
CID 169410326
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949292
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680
3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-one
CID 155297940
1-bromo-4-[2-(trifluoromethoxy)phenyl]benzene
CID 123878641
4-[2-(trifluoromethoxy)phenyl]aniline
CID 16768545
3-[2-(trifluoromethoxy)phenyl]cyclopentan-1-one
CID 64521913
2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]benzaldehyde
CID 172876941

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The IUPAC name of 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide (CID 171974178) is 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide.
What is the SMILES notation for 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The canonical SMILES for 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is O=S1C2C=C(c3ccccc3OC(F)(F)F)CC1CCC2.
What is the InChIKey of 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
The InChIKey is CRFZEDMSRDUFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2S/c16-15(17,18)20-14-7-2-1-6-13(14)10-8-11-4-3-5-12(9-10)21(11)19/h1-2,6-8,11-12H,3-5,9H2.
What are the key properties of 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide?
3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide has a molecular weight of 316.34 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethoxy)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide is sourced from PubChem (CID 171974178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).