3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C16H16F6O2S — CID 171953879

IUPAC3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1c(C(F)(F)F)cccc1C(F)(F)F)C2
InChIInChI=1S/C16H16F6O2S/c17-15(18,19)11-5-2-6-12(16(20,21)22)13(11)14(23)7-9-3-1-4-10(8-14)25(9)24/h2,5-6,9-10,23H,1,3-4,7-8H2
InChIKeyKCACBNPWZAWMNJ-UHFFFAOYSA-N
MW386.36 g/mol
LogP4.38
Rot. Bonds1

About 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171953879) has the molecular formula C16H16F6O2S and a molecular weight of 386.36 g/mol. Its IUPAC name is 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171953879
Molecular FormulaC16H16F6O2S
Molecular Weight386.36 g/mol
Exact Mass386.08
IUPAC Name3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1c(C(F)(F)F)cccc1C(F)(F)F)C2
InChIInChI=1S/C16H16F6O2S/c17-15(18,19)11-5-2-6-12(16(20,21)22)13(11)14(23)7-9-3-1-4-10(8-14)25(9)24/h2,5-6,9-10,23H,1,3-4,7-8H2
InChIKeyKCACBNPWZAWMNJ-UHFFFAOYSA-N
XLogP4.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171953879) is 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(c1c(C(F)(F)F)cccc1C(F)(F)F)C2.
What is the InChIKey of 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is KCACBNPWZAWMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6O2S/c17-15(18,19)11-5-2-6-12(16(20,21)22)13(11)14(23)7-9-3-1-4-10(8-14)25(9)24/h2,5-6,9-10,23H,1,3-4,7-8H2.
What are the key properties of 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 386.36 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(trifluoromethyl)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171953879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).