(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone

C13H14FNO3S — CID 171950536

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone
SMILESO=C(c1cccc(F)n1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C13H14FNO3S/c14-12-3-1-2-11(15-12)13(16)8-6-9-4-5-10(7-8)19(9,17)18/h1-3,8-10H,4-7H2
InChIKeyYLOIKBYNHUZFDW-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.76
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone (PubChem CID 171950536) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone
PubChem CID171950536
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone
SMILESO=C(c1cccc(F)n1)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C13H14FNO3S/c14-12-3-1-2-11(15-12)13(16)8-6-9-4-5-10(7-8)19(9,17)18/h1-3,8-10H,4-7H2
InChIKeyYLOIKBYNHUZFDW-UHFFFAOYSA-N
XLogP1.76
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone with MolForge

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Related Compounds

cyclopropyl-(6-fluoro-2-pyridinyl)methanone
CID 134465722
(6-fluoro-2-pyridinyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950538
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(6-fluoro-2-methyl-3-pyridinyl)methanone
CID 171943861
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(5-fluoro-2-pyridinyl)methanone
CID 171950495
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(2,3,4,5,6-pentafluorophenyl)methanone
CID 171949743
[3-(difluoromethyl)phenyl]-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171947702
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(1-methylpyrazol-3-yl)methanone
CID 171937559
2-(2,6-difluorophenyl)-1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171947627
3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171964703
(2,3-dimethylphenyl)-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944535
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone (CID 171950536) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone is O=C(c1cccc(F)n1)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone?
The InChIKey is YLOIKBYNHUZFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c14-12-3-1-2-11(15-12)13(16)8-6-9-4-5-10(7-8)19(9,17)18/h1-3,8-10H,4-7H2.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone has a molecular weight of 283.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 171950536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).