3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C15H18F2O2S — CID 171954650

IUPAC3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1c(F)cc(C2(O)CC3CCCC(C2)S3)cc1F
InChIInChI=1S/C15H18F2O2S/c1-19-14-12(16)5-9(6-13(14)17)15(18)7-10-3-2-4-11(8-15)20-10/h5-6,10-11,18H,2-4,7-8H2,1H3
InChIKeyCZSXEUZFQKZILR-UHFFFAOYSA-N
MW300.37 g/mol
LogP3.61
Rot. Bonds2

About 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171954650) has the molecular formula C15H18F2O2S and a molecular weight of 300.37 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171954650
Molecular FormulaC15H18F2O2S
Molecular Weight300.37 g/mol
Exact Mass300.10
IUPAC Name3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1c(F)cc(C2(O)CC3CCCC(C2)S3)cc1F
InChIInChI=1S/C15H18F2O2S/c1-19-14-12(16)5-9(6-13(14)17)15(18)7-10-3-2-4-11(8-15)20-10/h5-6,10-11,18H,2-4,7-8H2,1H3
InChIKeyCZSXEUZFQKZILR-UHFFFAOYSA-N
XLogP3.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171954650) is 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is COc1c(F)cc(C2(O)CC3CCCC(C2)S3)cc1F.
What is the InChIKey of 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is CZSXEUZFQKZILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O2S/c1-19-14-12(16)5-9(6-13(14)17)15(18)7-10-3-2-4-11(8-15)20-10/h5-6,10-11,18H,2-4,7-8H2,1H3.
What are the key properties of 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 300.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171954650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).