3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C15H18F2O3S — CID 171961675

IUPAC3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1c(C2(O)CC3CCCC(C2)S3(=O)=O)ccc(F)c1F
InChIInChI=1S/C15H18F2O3S/c1-9-12(5-6-13(16)14(9)17)15(18)7-10-3-2-4-11(8-15)21(10,19)20/h5-6,10-11,18H,2-4,7-8H2,1H3
InChIKeyOUBFHQTUXJKWFG-UHFFFAOYSA-N
MW316.37 g/mol
LogP2.59
Rot. Bonds1

About 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961675) has the molecular formula C15H18F2O3S and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171961675
Molecular FormulaC15H18F2O3S
Molecular Weight316.37 g/mol
Exact Mass316.09
IUPAC Name3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1c(C2(O)CC3CCCC(C2)S3(=O)=O)ccc(F)c1F
InChIInChI=1S/C15H18F2O3S/c1-9-12(5-6-13(16)14(9)17)15(18)7-10-3-2-4-11(8-15)21(10,19)20/h5-6,10-11,18H,2-4,7-8H2,1H3
InChIKeyOUBFHQTUXJKWFG-UHFFFAOYSA-N
XLogP2.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-difluoro-2-methylphenyl)-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-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958541
3-(4-fluoro-3-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959317
3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961552
3-(8-methylquinolin-7-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171962757
9,9-dioxo-3-(2,3,5,6-tetrafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955368
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
8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955657
3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962349
3-[3-fluoro-2-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963642
3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171954925

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171961675) is 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is Cc1c(C2(O)CC3CCCC(C2)S3(=O)=O)ccc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is OUBFHQTUXJKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O3S/c1-9-12(5-6-13(16)14(9)17)15(18)7-10-3-2-4-11(8-15)21(10,19)20/h5-6,10-11,18H,2-4,7-8H2,1H3.
What are the key properties of 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 316.37 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).