1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one

C17H21FO3S — CID 171948228

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H21FO3S/c18-16-7-2-1-4-12(16)8-9-17(19)13-10-14-5-3-6-15(11-13)22(14,20)21/h1-2,4,7,13-15H,3,5-6,8-11H2
InChIKeyBTRCXFUPKMFTCB-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.07
Rot. Bonds4

About 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one (PubChem CID 171948228) has the molecular formula C17H21FO3S and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
PubChem CID171948228
Molecular FormulaC17H21FO3S
Molecular Weight324.42 g/mol
Exact Mass324.12
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C17H21FO3S/c18-16-7-2-1-4-12(16)8-9-17(19)13-10-14-5-3-6-15(11-13)22(14,20)21/h1-2,4,7,13-15H,3,5-6,8-11H2
InChIKeyBTRCXFUPKMFTCB-UHFFFAOYSA-N
XLogP3.07
TPSA51.21 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 ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one with MolForge

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Related Compounds

3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171948226
1-cyclopropyl-3-(2-fluorophenyl)propan-1-one
CID 63351757
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948222
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171947627
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171947612
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one
CID 171940638
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 171949918
1-cyclobutyl-3-(2-methylsulfanylphenyl)propan-1-one
CID 24725961
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
CID 171938031
1,5-bis(2-fluorophenyl)pentan-3-one
CID 70057472

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one (CID 171948228) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one is O=C(CCc1ccccc1F)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one?
The InChIKey is BTRCXFUPKMFTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3S/c18-16-7-2-1-4-12(16)8-9-17(19)13-10-14-5-3-6-15(11-13)22(14,20)21/h1-2,4,7,13-15H,3,5-6,8-11H2.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one has a molecular weight of 324.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 171948228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).