9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone

C16H17F3O2S — CID 171949300

IUPAC9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)C1CC2CCCC(C1)S2
InChIInChI=1S/C16H17F3O2S/c17-16(18,19)21-14-7-2-1-6-13(14)15(20)10-8-11-4-3-5-12(9-10)22-11/h1-2,6-7,10-12H,3-5,8-9H2
InChIKeyAAUMAXYKXFEQSJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP4.83
Rot. Bonds3

About 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone

9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 171949300) has the molecular formula C16H17F3O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID171949300
Molecular FormulaC16H17F3O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)C1CC2CCCC(C1)S2
InChIInChI=1S/C16H17F3O2S/c17-16(18,19)21-14-7-2-1-6-13(14)15(20)10-8-11-4-3-5-12(9-10)22-11/h1-2,6-7,10-12H,3-5,8-9H2
InChIKeyAAUMAXYKXFEQSJ-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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-(trifluoromethyl)phenyl]methanone
CID 171941524
8-oxabicyclo[3.2.1]octan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949290
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949292
(2-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943261
9H-fluoren-9-ylmethyl 3-[2-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949298
(4-methoxynaphthalen-1-yl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943186
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
(2-fluoro-6-methoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947293
(5,6-dimethyl-1,4-dithian-2-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 103344873
tert-butyl formate;piperidin-4-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 174725073
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943286

Frequently Asked Questions

What is the IUPAC name of 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone (CID 171949300) is 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)C1CC2CCCC(C1)S2.
What is the InChIKey of 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is AAUMAXYKXFEQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2S/c17-16(18,19)21-14-7-2-1-6-13(14)15(20)10-8-11-4-3-5-12(9-10)22-11/h1-2,6-7,10-12H,3-5,8-9H2.
What are the key properties of 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone?
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 330.37 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 171949300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).