3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol

C16H19F3O2S — CID 171956892

IUPAC3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(Cc2ccccc2OC(F)(F)F)CC2CCCC(C1)S2
InChIInChI=1S/C16H19F3O2S/c17-16(18,19)21-14-7-2-1-4-11(14)8-15(20)9-12-5-3-6-13(10-15)22-12/h1-2,4,7,12-13,20H,3,5-6,8-10H2
InChIKeyHMBUWFPMLATQFN-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.31
Rot. Bonds3

About 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol

3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171956892) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171956892
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Name3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESOC1(Cc2ccccc2OC(F)(F)F)CC2CCCC(C1)S2
InChIInChI=1S/C16H19F3O2S/c17-16(18,19)21-14-7-2-1-4-11(14)8-15(20)9-12-5-3-6-13(10-15)22-12/h1-2,4,7,12-13,20H,3,5-6,8-10H2
InChIKeyHMBUWFPMLATQFN-UHFFFAOYSA-N
XLogP4.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171956892) is 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol is OC1(Cc2ccccc2OC(F)(F)F)CC2CCCC(C1)S2.
What is the InChIKey of 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is HMBUWFPMLATQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c17-16(18,19)21-14-7-2-1-4-11(14)8-15(20)9-12-5-3-6-13(10-15)22-12/h1-2,4,7,12-13,20H,3,5-6,8-10H2.
What are the key properties of 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol?
3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 332.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171956892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).