1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone

C16H17F3O3S — CID 171949918

IUPAC1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C16H17F3O3S/c17-16(18,19)14-4-2-1-3-10(14)9-15(20)11-7-12-5-6-13(8-11)23(12,21)22/h1-4,11-13H,5-9H2
InChIKeyRHFFORJKSREICE-UHFFFAOYSA-N
MW346.37 g/mol
LogP3.17
Rot. Bonds3

About 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 171949918) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID171949918
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C16H17F3O3S/c17-16(18,19)14-4-2-1-3-10(14)9-15(20)11-7-12-5-6-13(8-11)23(12,21)22/h1-4,11-13H,5-9H2
InChIKeyRHFFORJKSREICE-UHFFFAOYSA-N
XLogP3.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-(8-azabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 171949909
1-(1-benzylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 22247923
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948228
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 171949843
1-(2-methylpyrrolidin-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 112739545
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949893
benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949933
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 171941294
(2S)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide
CID 95146043
(2R)-1-[2-[2-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxamide
CID 124606525

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone (CID 171949918) is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccccc1C(F)(F)F)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is RHFFORJKSREICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3S/c17-16(18,19)14-4-2-1-3-10(14)9-15(20)11-7-12-5-6-13(8-11)23(12,21)22/h1-4,11-13H,5-9H2.
What are the key properties of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone?
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 346.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171949918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).