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

C17H21FO4S — CID 171940885

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C17H21FO4S/c1-22-14-6-11(5-13(18)10-14)7-17(19)12-8-15-3-2-4-16(9-12)23(15,20)21/h5-6,10,12,15-16H,2-4,7-9H2,1H3
InChIKeyASZWYYQKBBEEMV-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.69
Rot. Bonds4

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

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone (PubChem CID 171940885) has the molecular formula C17H21FO4S and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone
PubChem CID171940885
Molecular FormulaC17H21FO4S
Molecular Weight340.42 g/mol
Exact Mass340.11
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C17H21FO4S/c1-22-14-6-11(5-13(18)10-14)7-17(19)12-8-15-3-2-4-16(9-12)23(15,20)21/h5-6,10,12,15-16H,2-4,7-9H2,1H3
InChIKeyASZWYYQKBBEEMV-UHFFFAOYSA-N
XLogP2.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-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-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone (CID 171940885) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone is COc1cc(F)cc(CC(=O)C2CC3CCCC(C2)S3(=O)=O)c1.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone?
The InChIKey is ASZWYYQKBBEEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4S/c1-22-14-6-11(5-13(18)10-14)7-17(19)12-8-15-3-2-4-16(9-12)23(15,20)21/h5-6,10,12,15-16H,2-4,7-9H2,1H3.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-fluoro-5-methoxyphenyl)ethanone has a molecular weight of 340.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3-fluoro-5-methoxyphenyl)ethanone is sourced from PubChem (CID 171940885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).