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

C17H21FO4S — CID 171940836

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1CC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H21FO4S/c1-22-17-6-5-13(18)7-12(17)10-16(19)11-8-14-3-2-4-15(9-11)23(14,20)21/h5-7,11,14-15H,2-4,8-10H2,1H3
InChIKeyWJJSNSNUVKGXLV-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.69
Rot. Bonds4

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

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone (PubChem CID 171940836) 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-(5-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
PubChem CID171940836
Molecular FormulaC17H21FO4S
Molecular Weight340.42 g/mol
Exact Mass340.11
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(F)cc1CC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H21FO4S/c1-22-17-6-5-13(18)7-12(17)10-16(19)11-8-14-3-2-4-15(9-11)23(14,20)21/h5-7,11,14-15H,2-4,8-10H2,1H3
InChIKeyWJJSNSNUVKGXLV-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-(5-fluoro-2-methoxyphenyl)ethanone with MolForge

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Related Compounds

2-(3-Fluoro-4-methoxyphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143706
2-[2-(2,4-Difluorophenoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143782
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
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-(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
1-[3-Methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145225

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone (CID 171940836) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone is COc1ccc(F)cc1CC(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is WJJSNSNUVKGXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO4S/c1-22-17-6-5-13(18)7-12(17)10-16(19)11-8-14-3-2-4-15(9-11)23(14,20)21/h5-7,11,14-15H,2-4,8-10H2,1H3.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(5-fluoro-2-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-(5-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 171940836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).