1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone

C16H17F3O3S — CID 171941403

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(F)c(F)cc1F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H17F3O3S/c17-13-8-15(19)14(18)6-9(13)7-16(20)10-4-11-2-1-3-12(5-10)23(11,21)22/h6,8,10-12H,1-5,7H2
InChIKeyOLUZMRORHWCDIQ-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.96
Rot. Bonds3

About 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone (PubChem CID 171941403) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
PubChem CID171941403
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
SMILESO=C(Cc1cc(F)c(F)cc1F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H17F3O3S/c17-13-8-15(19)14(18)6-9(13)7-16(20)10-4-11-2-1-3-12(5-10)23(11,21)22/h6,8,10-12H,1-5,7H2
InChIKeyOLUZMRORHWCDIQ-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171947612
2-[2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]-4-fluorobenzonitrile
CID 171940115
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171947627
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941393
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948228
2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949327
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 171949918
(4,5-difluoro-2-methoxyphenyl)-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940539
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939442
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
CID 171938031
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 171941294
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
CID 171938298

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone (CID 171941403) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone is O=C(Cc1cc(F)c(F)cc1F)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone?
The InChIKey is OLUZMRORHWCDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O3S/c17-13-8-15(19)14(18)6-9(13)7-16(20)10-4-11-2-1-3-12(5-10)23(11,21)22/h6,8,10-12H,1-5,7H2.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone has a molecular weight of 346.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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-(2,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 171941403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).