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

C12H14FNO3S — CID 171964703

IUPAC3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cccc(F)n1)C2
InChIInChI=1S/C12H14FNO3S/c13-11-3-1-2-10(14-11)12(15)6-8-4-5-9(7-12)18(8,16)17/h1-3,8-9,15H,4-7H2
InChIKeySQFVHEPHNJJQDK-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.15
Rot. Bonds1

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

3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171964703) has the molecular formula C12H14FNO3S and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171964703
Molecular FormulaC12H14FNO3S
Molecular Weight271.31 g/mol
Exact Mass271.07
IUPAC Name3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cccc(F)n1)C2
InChIInChI=1S/C12H14FNO3S/c13-11-3-1-2-10(14-11)12(15)6-8-4-5-9(7-12)18(8,16)17/h1-3,8-9,15H,4-7H2
InChIKeySQFVHEPHNJJQDK-UHFFFAOYSA-N
XLogP1.15
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171964703) is 3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(c1cccc(F)n1)C2.
What is the InChIKey of 3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is SQFVHEPHNJJQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3S/c13-11-3-1-2-10(14-11)12(15)6-8-4-5-9(7-12)18(8,16)17/h1-3,8-9,15H,4-7H2.
What are the key properties of 3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 271.31 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171964703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).