3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C15H19FO3S — CID 171961576

IUPAC3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(F)cc(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C15H19FO3S/c1-19-12-6-10(5-11(16)7-12)15(17)8-13-3-2-4-14(9-15)20(13)18/h5-7,13-14,17H,2-4,8-9H2,1H3
InChIKeyDIDNIEYOBUQGLL-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.49
Rot. Bonds2

About 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961576) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171961576
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(F)cc(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C15H19FO3S/c1-19-12-6-10(5-11(16)7-12)15(17)8-13-3-2-4-14(9-15)20(13)18/h5-7,13-14,17H,2-4,8-9H2,1H3
InChIKeyDIDNIEYOBUQGLL-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171961576) is 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is COc1cc(F)cc(C2(O)CC3CCCC(C2)S3=O)c1.
What is the InChIKey of 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is DIDNIEYOBUQGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-19-12-6-10(5-11(16)7-12)15(17)8-13-3-2-4-14(9-15)20(13)18/h5-7,13-14,17H,2-4,8-9H2,1H3.
What are the key properties of 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 298.38 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).