3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C15H19FO2S — CID 171959076

IUPAC3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(Cc1ccccc1F)C2
InChIInChI=1S/C15H19FO2S/c16-14-7-2-1-4-11(14)8-15(17)9-12-5-3-6-13(10-15)19(12)18/h1-2,4,7,12-13,17H,3,5-6,8-10H2
InChIKeyWSWCSGSZEBLEIP-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.56
Rot. Bonds2

About 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171959076) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171959076
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(Cc1ccccc1F)C2
InChIInChI=1S/C15H19FO2S/c16-14-7-2-1-4-11(14)8-15(17)9-12-5-3-6-13(10-15)19(12)18/h1-2,4,7,12-13,17H,3,5-6,8-10H2
InChIKeyWSWCSGSZEBLEIP-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171959076) is 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(Cc1ccccc1F)C2.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is WSWCSGSZEBLEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c16-14-7-2-1-4-11(14)8-15(17)9-12-5-3-6-13(10-15)19(12)18/h1-2,4,7,12-13,17H,3,5-6,8-10H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 282.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171959076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).