1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone

C16H19FO4S — CID 171940876

IUPAC1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H19FO4S/c1-21-13-5-10(4-12(17)9-13)6-16(18)11-7-14-2-3-15(8-11)22(14,19)20/h4-5,9,11,14-15H,2-3,6-8H2,1H3
InChIKeyFRNGRAOBZAAMEX-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.30
Rot. Bonds4

About 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone (PubChem CID 171940876) has the molecular formula C16H19FO4S and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone
PubChem CID171940876
Molecular FormulaC16H19FO4S
Molecular Weight326.39 g/mol
Exact Mass326.10
IUPAC Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H19FO4S/c1-21-13-5-10(4-12(17)9-13)6-16(18)11-7-14-2-3-15(8-11)22(14,19)20/h4-5,9,11,14-15H,2-3,6-8H2,1H3
InChIKeyFRNGRAOBZAAMEX-UHFFFAOYSA-N
XLogP2.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)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-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone?
The IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone (CID 171940876) is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone?
The canonical SMILES for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone is COc1cc(F)cc(CC(=O)C2CC3CCC(C2)S3(=O)=O)c1.
What is the InChIKey of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone?
The InChIKey is FRNGRAOBZAAMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4S/c1-21-13-5-10(4-12(17)9-13)6-16(18)11-7-14-2-3-15(8-11)22(14,19)20/h4-5,9,11,14-15H,2-3,6-8H2,1H3.
What are the key properties of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone?
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone has a molecular weight of 326.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3-fluoro-5-methoxyphenyl)ethanone is sourced from PubChem (CID 171940876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).