3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C14H15F3O4S — CID 171963418

IUPAC3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1c(F)cccc1OC(F)F)C2
InChIInChI=1S/C14H15F3O4S/c15-10-2-1-3-11(21-13(16)17)12(10)14(18)6-8-4-5-9(7-14)22(8,19)20/h1-3,8-9,13,18H,4-7H2
InChIKeyPXTIAUZPWUUUDK-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.35
Rot. Bonds3

About 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171963418) has the molecular formula C14H15F3O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171963418
Molecular FormulaC14H15F3O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1c(F)cccc1OC(F)F)C2
InChIInChI=1S/C14H15F3O4S/c15-10-2-1-3-11(21-13(16)17)12(10)14(18)6-8-4-5-9(7-14)22(8,19)20/h1-3,8-9,13,18H,4-7H2
InChIKeyPXTIAUZPWUUUDK-UHFFFAOYSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

3-[2-(difluoromethoxy)-6-fluorophenyl]-8-oxabicyclo[3.2.1]octan-3-ol
CID 171963415
7-[2-(difluoromethoxy)-6-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963428
3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958541
3-(6-fluoro-2-pyridinyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171964703
3-[3-fluoro-2-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963642
3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961552
3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961738
3-(3-fluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959029
9,9-dioxo-3-(2,3,5,6-tetrafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955368
3-(3-fluoro-4-methoxyphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961617
3-(2-fluoro-6-methoxyphenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961471
9,9-dioxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171963923

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171963418) is 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(c1c(F)cccc1OC(F)F)C2.
What is the InChIKey of 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is PXTIAUZPWUUUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4S/c15-10-2-1-3-11(21-13(16)17)12(10)14(18)6-8-4-5-9(7-14)22(8,19)20/h1-3,8-9,13,18H,4-7H2.
What are the key properties of 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 336.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171963418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).