1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone

C17H19F3O3S — CID 171942712

IUPAC1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C17H19F3O3S/c18-17(19,20)23-13-4-1-3-11(7-13)8-16(21)12-9-14-5-2-6-15(10-12)24(14)22/h1,3-4,7,12,14-15H,2,5-6,8-10H2
InChIKeyHDMLYYINWHLNOY-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.78
Rot. Bonds4

About 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone

1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171942712) has the molecular formula C17H19F3O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID171942712
Molecular FormulaC17H19F3O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C17H19F3O3S/c18-17(19,20)23-13-4-1-3-11(7-13)8-16(21)12-9-14-5-2-6-15(10-12)24(14)22/h1,3-4,7,12,14-15H,2,5-6,8-10H2
InChIKeyHDMLYYINWHLNOY-UHFFFAOYSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

1-[4-(Tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 58144128
1-[4-(Propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 58144456
2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144550
7-Tert-butylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one
CID 58144682
2-[3-Methoxy-4-(trifluoromethyl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144792
1-[4-(Propan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanone
CID 58144797
7-Tert-butylsulfonyl-1-[4-fluoro-3-(trifluoromethoxy)phenyl]heptan-2-one
CID 58144902
7-Propan-2-ylsulfonyl-1-[4-(trifluoromethoxy)phenyl]heptan-2-one
CID 58145093
1-[3-Methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145225
7-Tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one
CID 58145465
1-[4-Fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145579
7-Propan-2-ylsulfonyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]heptan-2-one
CID 58145704

Frequently Asked Questions

What is the IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 171942712) is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1cccc(OC(F)(F)F)c1)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is HDMLYYINWHLNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O3S/c18-17(19,20)23-13-4-1-3-11(7-13)8-16(21)12-9-14-5-2-6-15(10-12)24(14)22/h1,3-4,7,12,14-15H,2,5-6,8-10H2.
What are the key properties of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 360.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171942712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).