(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone

C15H15F3O3S — CID 171949292

IUPAC(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)C1CC2CCC(C1)S2=O
InChIInChI=1S/C15H15F3O3S/c16-15(17,18)21-13-4-2-1-3-12(13)14(19)9-7-10-5-6-11(8-9)22(10)20/h1-4,9-11H,5-8H2
InChIKeySXDJXURSXKJTFS-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.46
Rot. Bonds3

About (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone

(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 171949292) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID171949292
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Name(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)C1CC2CCC(C1)S2=O
InChIInChI=1S/C15H15F3O3S/c16-15(17,18)21-13-4-2-1-3-12(13)14(19)9-7-10-5-6-11(8-9)22(10)20/h1-4,9-11H,5-8H2
InChIKeySXDJXURSXKJTFS-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-oxabicyclo[3.2.1]octan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949290
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949302
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949300
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947801
(5-fluoro-2-methoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947309
[2-(dimethoxymethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949426
9H-fluoren-9-ylmethyl 3-[2-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949298
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 174725073
2-(trifluoromethoxy)benzoate
CID 6933714
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
CID 171941788
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148

Frequently Asked Questions

What is the IUPAC name of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone (CID 171949292) is (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)C1CC2CCC(C1)S2=O.
What is the InChIKey of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is SXDJXURSXKJTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3S/c16-15(17,18)21-13-4-2-1-3-12(13)14(19)9-7-10-5-6-11(8-9)22(10)20/h1-4,9-11H,5-8H2.
What are the key properties of (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone?
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 332.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 171949292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).