1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one

C14H23FO3S — CID 171938031

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
SMILESO=C(CCCCCF)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H23FO3S/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)19(12,17)18/h11-13H,1-10H2
InChIKeyRPYAKAMNLVCDRM-UHFFFAOYSA-N
MW290.40 g/mol
LogP2.83
Rot. Bonds6

About 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one (PubChem CID 171938031) has the molecular formula C14H23FO3S and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
PubChem CID171938031
Molecular FormulaC14H23FO3S
Molecular Weight290.40 g/mol
Exact Mass290.14
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
SMILESO=C(CCCCCF)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C14H23FO3S/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)19(12,17)18/h11-13H,1-10H2
InChIKeyRPYAKAMNLVCDRM-UHFFFAOYSA-N
XLogP2.83
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one
CID 171938022
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one
CID 171939342
4-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-4-oxobutanenitrile
CID 171938178
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methoxypropan-1-one
CID 171938203
1-cyclopropyl-4-fluorobutan-1-one
CID 80696866
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
CID 171938298
1,8-di(cyclobutyl)octane-1,8-dione
CID 70972585
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948228
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-phenylmethoxypropan-1-one
CID 171940638
2-(2,4-difluorophenyl)-1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171947612
1-cyclobutylnonane-1,8-dione
CID 70928486

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one (CID 171938031) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one is O=C(CCCCCF)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one?
The InChIKey is RPYAKAMNLVCDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO3S/c15-8-3-1-2-7-14(16)11-9-12-5-4-6-13(10-11)19(12,17)18/h11-13H,1-10H2.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one has a molecular weight of 290.40 g/mol, XLogP of 2.83, 6 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)-6-fluorohexan-1-one is sourced from PubChem (CID 171938031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).