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

C18H24O5S — CID 171949327

IUPAC2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCOc1cc(CC(=O)C2CC3CCCC(C2)S3(=O)=O)cc(OC)c1
InChIInChI=1S/C18H24O5S/c1-22-14-6-12(7-15(11-14)23-2)8-18(19)13-9-16-4-3-5-17(10-13)24(16,20)21/h6-7,11,13,16-17H,3-5,8-10H2,1-2H3
InChIKeyKBDIGEPKERLXDI-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.56
Rot. Bonds5

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

2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 171949327) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID171949327
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCOc1cc(CC(=O)C2CC3CCCC(C2)S3(=O)=O)cc(OC)c1
InChIInChI=1S/C18H24O5S/c1-22-14-6-12(7-15(11-14)23-2)8-18(19)13-9-16-4-3-5-17(10-13)24(16,20)21/h6-7,11,13,16-17H,3-5,8-10H2,1-2H3
InChIKeyKBDIGEPKERLXDI-UHFFFAOYSA-N
XLogP2.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone with MolForge

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Related Compounds

1-(1,1-Dioxothian-2-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 115800343
(3,4-Difluoro-5-methoxyphenyl)-(9,9-dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940589
1-(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 171940836
1-(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 171940860
1-(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone
CID 171940876
2-(3-Fluoro-5-methoxyphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171940883
2-(3-Fluoro-5-methoxyphenyl)-1-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171940884
1-(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone
CID 171940885
1-(9-Oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 171942712
1-(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 171942713
(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 171947270
(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-(3-fluoro-5-methoxyphenyl)methanone
CID 171947394

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone (CID 171949327) is 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone is COc1cc(CC(=O)C2CC3CCCC(C2)S3(=O)=O)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is KBDIGEPKERLXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-22-14-6-12(7-15(11-14)23-2)8-18(19)13-9-16-4-3-5-17(10-13)24(16,20)21/h6-7,11,13,16-17H,3-5,8-10H2,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 352.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 171949327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).