(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

C16H16F4O3S — CID 171949677

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H16F4O3S/c17-14-5-4-9(8-13(14)16(18,19)20)15(21)10-6-11-2-1-3-12(7-10)24(11,22)23/h4-5,8,10-12H,1-3,6-7H2
InChIKeyKMQMDPOHAIABSK-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.77
Rot. Bonds2

About (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 171949677) has the molecular formula C16H16F4O3S and a molecular weight of 364.36 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID171949677
Molecular FormulaC16H16F4O3S
Molecular Weight364.36 g/mol
Exact Mass364.08
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H16F4O3S/c17-14-5-4-9(8-13(14)16(18,19)20)15(21)10-6-11-2-1-3-12(7-10)24(11,22)23/h4-5,8,10-12H,1-3,6-7H2
InChIKeyKMQMDPOHAIABSK-UHFFFAOYSA-N
XLogP3.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 171949843
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949893
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947261
cyclobutyl-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 175669825
cyclohexyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63839194
2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonane-3-carbonyl)-5-fluorobenzonitrile
CID 171946626
(4-tert-butylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941245
1-cyclopropyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 67614021
2-cyclopentyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 114969279
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone
CID 171941871
[4-fluoro-3-(trifluoromethyl)phenyl]-(1-hydroxycycloheptyl)methanone
CID 107288374

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 171949677) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(F)c(C(F)(F)F)c1)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KMQMDPOHAIABSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O3S/c17-14-5-4-9(8-13(14)16(18,19)20)15(21)10-6-11-2-1-3-12(7-10)24(11,22)23/h4-5,8,10-12H,1-3,6-7H2.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 364.36 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171949677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).