1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one

C13H21FO3S — CID 171938022

IUPAC1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one
SMILESO=C(CCCCCF)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C13H21FO3S/c14-7-3-1-2-4-13(15)10-8-11-5-6-12(9-10)18(11,16)17/h10-12H,1-9H2
InChIKeyLIPQDJXEBQSNKB-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.44
Rot. Bonds6

About 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one (PubChem CID 171938022) has the molecular formula C13H21FO3S and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one.

Molecular Properties

Compound Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one
PubChem CID171938022
Molecular FormulaC13H21FO3S
Molecular Weight276.37 g/mol
Exact Mass276.12
IUPAC Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one
SMILESO=C(CCCCCF)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C13H21FO3S/c14-7-3-1-2-4-13(15)10-8-11-5-6-12(9-10)18(11,16)17/h10-12H,1-9H2
InChIKeyLIPQDJXEBQSNKB-UHFFFAOYSA-N
XLogP2.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.44
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-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-6-fluorohexan-1-one
CID 171938031
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one
CID 171939342
1-cyclopropyl-4-fluorobutan-1-one
CID 80696866
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
1,8-di(cyclobutyl)octane-1,8-dione
CID 70972585
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)-3-(2-fluorophenyl)propan-1-one
CID 171948228
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-methylbutan-1-one
CID 171938298
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-trimethylsilylbut-3-yn-1-one
CID 171950116
7-amino-1-cyclopentylheptan-1-one
CID 116551360
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,4,5-trifluorophenyl)ethanone
CID 171941403

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one?
The IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one (CID 171938022) is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one.
What is the SMILES notation for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one?
The canonical SMILES for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one is O=C(CCCCCF)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one?
The InChIKey is LIPQDJXEBQSNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO3S/c14-7-3-1-2-4-13(15)10-8-11-5-6-12(9-10)18(11,16)17/h10-12H,1-9H2.
What are the key properties of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one?
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one has a molecular weight of 276.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-6-fluorohexan-1-one is sourced from PubChem (CID 171938022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).