3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C15H19FO2S — CID 171961451

IUPAC3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C2(O)CC3CCCC(C2)S3)ccc1F
InChIInChI=1S/C15H19FO2S/c1-18-14-7-10(5-6-13(14)16)15(17)8-11-3-2-4-12(9-15)19-11/h5-7,11-12,17H,2-4,8-9H2,1H3
InChIKeyUAAAKHGQXHDXRS-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.47
Rot. Bonds2

About 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961451) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171961451
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C2(O)CC3CCCC(C2)S3)ccc1F
InChIInChI=1S/C15H19FO2S/c1-18-14-7-10(5-6-13(14)16)15(17)8-11-3-2-4-12(9-15)19-11/h5-7,11-12,17H,2-4,8-9H2,1H3
InChIKeyUAAAKHGQXHDXRS-UHFFFAOYSA-N
XLogP3.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171961451) is 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is COc1cc(C2(O)CC3CCCC(C2)S3)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is UAAAKHGQXHDXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-18-14-7-10(5-6-13(14)16)15(17)8-11-3-2-4-12(9-15)19-11/h5-7,11-12,17H,2-4,8-9H2,1H3.
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 282.38 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).