8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol

C13H13F3O3S — CID 171962498

IUPAC8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cc(F)cc(F)c1F)C2
InChIInChI=1S/C13H13F3O3S/c14-7-3-10(12(16)11(15)4-7)13(17)5-8-1-2-9(6-13)20(8,18)19/h3-4,8-9,17H,1-2,5-6H2
InChIKeyYPUSCXPEEDPIKZ-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.03
Rot. Bonds1

About 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol

8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171962498) has the molecular formula C13H13F3O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171962498
Molecular FormulaC13H13F3O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1cc(F)cc(F)c1F)C2
InChIInChI=1S/C13H13F3O3S/c14-7-3-10(12(16)11(15)4-7)13(17)5-8-1-2-9(6-13)20(8,18)19/h3-4,8-9,17H,1-2,5-6H2
InChIKeyYPUSCXPEEDPIKZ-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171962498) is 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(c1cc(F)cc(F)c1F)C2.
What is the InChIKey of 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is YPUSCXPEEDPIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3S/c14-7-3-10(12(16)11(15)4-7)13(17)5-8-1-2-9(6-13)20(8,18)19/h3-4,8-9,17H,1-2,5-6H2.
What are the key properties of 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 306.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171962498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).