3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C15H19FO3S — CID 171962349

IUPAC3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(C2(O)CC3CCC(C2)S3(=O)=O)cc(C)c1F
InChIInChI=1S/C15H19FO3S/c1-9-5-11(6-10(2)14(9)16)15(17)7-12-3-4-13(8-15)20(12,18)19/h5-6,12-13,17H,3-4,7-8H2,1-2H3
InChIKeyKZWRWTNLCCHMRB-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.37
Rot. Bonds1

About 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171962349) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171962349
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(C2(O)CC3CCC(C2)S3(=O)=O)cc(C)c1F
InChIInChI=1S/C15H19FO3S/c1-9-5-11(6-10(2)14(9)16)15(17)7-12-3-4-13(8-15)20(12,18)19/h5-6,12-13,17H,3-4,7-8H2,1-2H3
InChIKeyKZWRWTNLCCHMRB-UHFFFAOYSA-N
XLogP2.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

3-(4-fluoro-3-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959317
3-[3,5-bis(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953846
3-(3-fluoro-4-methoxyphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171961617
3-(3-methylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171965040
3-(5-fluoro-3-methyl-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958030
8,8-dioxo-3-(2,3,5-trifluorophenyl)-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962498
3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171954916
3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955148
9,9-dioxo-3-(2,3,5,6-tetrafluorophenyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171955368
3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961231
3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963963
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-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171962349) is 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is Cc1cc(C2(O)CC3CCC(C2)S3(=O)=O)cc(C)c1F.
What is the InChIKey of 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is KZWRWTNLCCHMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-9-5-11(6-10(2)14(9)16)15(17)7-12-3-4-13(8-15)20(12,18)19/h5-6,12-13,17H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 298.38 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171962349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).