2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone

C17H21FO3S — CID 171940884

IUPAC2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C17H21FO3S/c1-21-14-6-11(5-13(18)10-14)7-17(19)12-8-15-3-2-4-16(9-12)22(15)20/h5-6,10,12,15-16H,2-4,7-9H2,1H3
InChIKeyKBQFTTVGEOEOKG-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.03
Rot. Bonds4

About 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone

2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone (PubChem CID 171940884) has the molecular formula C17H21FO3S and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
PubChem CID171940884
Molecular FormulaC17H21FO3S
Molecular Weight324.42 g/mol
Exact Mass324.12
IUPAC Name2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone
SMILESCOc1cc(F)cc(CC(=O)C2CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C17H21FO3S/c1-21-14-6-11(5-13(18)10-14)7-17(19)12-8-15-3-2-4-16(9-12)22(15)20/h5-6,10,12,15-16H,2-4,7-9H2,1H3
InChIKeyKBQFTTVGEOEOKG-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone with MolForge

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Related Compounds

2,6-bis(2-methoxyphenyl)tetrahydro-4H-thiopyran-4-one
CID 2952153
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
2-[4-Fluoro-3-(trifluoromethoxy)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144550
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
1-[3-Methoxy-4-(trifluoromethyl)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145225
1-(3-Fluoro-4-methoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145228
7-Tert-butylsulfonyl-1-[3-methoxy-4-(trifluoromethyl)phenyl]heptan-2-one
CID 58145465
1-[4-Fluoro-3-(trifluoromethoxy)phenyl]-7-propan-2-ylsulfonylheptan-2-one
CID 58145579

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The IUPAC name of 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone (CID 171940884) is 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone is COc1cc(F)cc(CC(=O)C2CC3CCCC(C2)S3=O)c1.
What is the InChIKey of 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
The InChIKey is KBQFTTVGEOEOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3S/c1-21-14-6-11(5-13(18)10-14)7-17(19)12-8-15-3-2-4-16(9-12)22(15)20/h5-6,10,12,15-16H,2-4,7-9H2,1H3.
What are the key properties of 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone?
2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone has a molecular weight of 324.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methoxyphenyl)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)ethanone is sourced from PubChem (CID 171940884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).