3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C14H16F2O3S — CID 171961738

IUPAC3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(Cc1cccc(F)c1F)C2
InChIInChI=1S/C14H16F2O3S/c15-12-3-1-2-9(13(12)16)6-14(17)7-10-4-5-11(8-14)20(10,18)19/h1-3,10-11,17H,4-8H2
InChIKeyKSWHBSVSNPAXMV-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.98
Rot. Bonds2

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

3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171961738) has the molecular formula C14H16F2O3S and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171961738
Molecular FormulaC14H16F2O3S
Molecular Weight302.34 g/mol
Exact Mass302.08
IUPAC Name3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(Cc1cccc(F)c1F)C2
InChIInChI=1S/C14H16F2O3S/c15-12-3-1-2-9(13(12)16)6-14(17)7-10-4-5-11(8-14)20(10,18)19/h1-3,10-11,17H,4-8H2
InChIKeyKSWHBSVSNPAXMV-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955657
3-[(2,3-difluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171961736
8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171957234
3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958541
3-[3-fluoro-2-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963642
1-[(2,3-difluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 65147733
3-[(2,3-difluorophenyl)methyl]-5-methylthiolan-3-ol
CID 79949457
9,9-dioxo-3-(quinolin-8-ylmethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962807
3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955064
4-[(2,3-difluorophenyl)methyl]azepan-4-ol
CID 103982867
3-[2-(difluoromethoxy)-6-fluorophenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963418
3-[(2-fluorophenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959076

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171961738) is 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(Cc1cccc(F)c1F)C2.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is KSWHBSVSNPAXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3S/c15-12-3-1-2-9(13(12)16)6-14(17)7-10-4-5-11(8-14)20(10,18)19/h1-3,10-11,17H,4-8H2.
What are the key properties of 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 302.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171961738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).