3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C14H16F2O3S — CID 171958541

IUPAC3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1cccc(F)c1F)C2
InChIInChI=1S/C14H16F2O3S/c15-12-6-2-5-11(13(12)16)14(17)7-9-3-1-4-10(8-14)20(9,18)19/h2,5-6,9-10,17H,1,3-4,7-8H2
InChIKeyXINLONRYVAGADA-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.28
Rot. Bonds1

About 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171958541) has the molecular formula C14H16F2O3S and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171958541
Molecular FormulaC14H16F2O3S
Molecular Weight302.34 g/mol
Exact Mass302.08
IUPAC Name3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1cccc(F)c1F)C2
InChIInChI=1S/C14H16F2O3S/c15-12-6-2-5-11(13(12)16)14(17)7-9-3-1-4-10(8-14)20(9,18)19/h2,5-6,9-10,17H,1,3-4,7-8H2
InChIKeyXINLONRYVAGADA-UHFFFAOYSA-N
XLogP2.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol with MolForge

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Related Compounds

3-(3-fluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959029
3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961552
3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961675
3-[3-fluoro-2-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963642
9,9-dioxo-3-(2,3,5,6-tetrafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955368
3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171960110
9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171963923
8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962498
3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961738
1-(2,3-difluorophenyl)-3,5-dimethylcyclohexan-1-ol
CID 64736348
1-(2,3-difluorophenyl)-3-methylcyclopentan-1-ol
CID 64516207
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171958541) is 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is O=S1(=O)C2CCCC1CC(O)(c1cccc(F)c1F)C2.
What is the InChIKey of 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is XINLONRYVAGADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3S/c15-12-6-2-5-11(13(12)16)14(17)7-9-3-1-4-10(8-14)20(9,18)19/h2,5-6,9-10,17H,1,3-4,7-8H2.
What are the key properties of 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 302.34 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171958541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).