1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone

C17H19F3O4S — CID 171942713

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H19F3O4S/c18-17(19,20)24-13-4-1-3-11(7-13)8-16(21)12-9-14-5-2-6-15(10-12)25(14,22)23/h1,3-4,7,12,14-15H,2,5-6,8-10H2
InChIKeyJRHACMIXTVQIFR-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.44
Rot. Bonds4

About 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171942713) has the molecular formula C17H19F3O4S and a molecular weight of 376.40 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID171942713
Molecular FormulaC17H19F3O4S
Molecular Weight376.40 g/mol
Exact Mass376.10
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H19F3O4S/c18-17(19,20)24-13-4-1-3-11(7-13)8-16(21)12-9-14-5-2-6-15(10-12)25(14,22)23/h1,3-4,7,12,14-15H,2,5-6,8-10H2
InChIKeyJRHACMIXTVQIFR-UHFFFAOYSA-N
XLogP3.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

2-(3-Fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143706
7-Tert-butylsulfonyl-1-(3-fluoro-4-methoxyphenyl)heptan-2-one
CID 58143868
1-[4-(Tert-butylsulfonylmethyl)cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 58144128
2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58144302
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
1-[4-(Tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 58144819
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

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 171942713) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(9,9-dioxo-9λ6-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)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is JRHACMIXTVQIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O4S/c18-17(19,20)24-13-4-1-3-11(7-13)8-16(21)12-9-14-5-2-6-15(10-12)25(14,22)23/h1,3-4,7,12,14-15H,2,5-6,8-10H2.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 376.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171942713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).