(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone

C15H15F3O2S — CID 171948326

IUPAC(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1F)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C15H15F3O2S/c16-9-6-12(14(18)13(17)7-9)15(19)8-4-10-2-1-3-11(5-8)21(10)20/h6-8,10-11H,1-5H2
InChIKeyRQLSSGKVLKYDMX-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.37
Rot. Bonds2

About (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone

(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone (PubChem CID 171948326) has the molecular formula C15H15F3O2S and a molecular weight of 316.34 g/mol. Its IUPAC name is (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone
PubChem CID171948326
Molecular FormulaC15H15F3O2S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1F)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C15H15F3O2S/c16-9-6-12(14(18)13(17)7-9)15(19)8-4-10-2-1-3-11(5-8)21(10)20/h6-8,10-11H,1-5H2
InChIKeyRQLSSGKVLKYDMX-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-5-methylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944912
(3,4-difluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940588
(3-fluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947393
(5-fluoro-2-methoxyphenyl)-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947309
(2,4-dimethylphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944446
[2-methyl-5-(trifluoromethyl)phenyl]-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171949801
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methanone
CID 171939516
benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-(2,4,5-trimethylphenyl)methanone
CID 171947825
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone
CID 171941452
[2-fluoro-4-(trifluoromethoxy)phenyl]-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171942628
(2-methyl-3-pyridinyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950396

Frequently Asked Questions

What is the IUPAC name of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone?
The IUPAC name of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone (CID 171948326) is (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone.
What is the SMILES notation for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone?
The canonical SMILES for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone is O=C(c1cc(F)cc(F)c1F)C1CC2CCCC(C1)S2=O.
What is the InChIKey of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone?
The InChIKey is RQLSSGKVLKYDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2S/c16-9-6-12(14(18)13(17)7-9)15(19)8-4-10-2-1-3-11(5-8)21(10)20/h6-8,10-11H,1-5H2.
What are the key properties of (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone?
(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone has a molecular weight of 316.34 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-(2,3,5-trifluorophenyl)methanone is sourced from PubChem (CID 171948326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).