3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C15H19FO3S — CID 171955063

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CC2(O)CC3CCC(C2)S3=O)cc1F
InChIInChI=1S/C15H19FO3S/c1-19-14-5-2-10(6-13(14)16)7-15(17)8-11-3-4-12(9-15)20(11)18/h2,5-6,11-12,17H,3-4,7-9H2,1H3
InChIKeyVOSHHQDFPJVWFL-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.18
Rot. Bonds3

About 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171955063) has the molecular formula C15H19FO3S and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171955063
Molecular FormulaC15H19FO3S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc(CC2(O)CC3CCC(C2)S3=O)cc1F
InChIInChI=1S/C15H19FO3S/c1-19-14-5-2-10(6-13(14)16)7-15(17)8-11-3-4-12(9-15)20(11)18/h2,5-6,11-12,17H,3-4,7-9H2,1H3
InChIKeyVOSHHQDFPJVWFL-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955064
3-[(3-fluoro-4-methylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962234
1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4-dimethylcyclohexan-1-ol
CID 65154167
1-[(3-fluoro-4-methoxyphenyl)methyl]cyclobutan-1-ol
CID 79080855
3-cyclopropyl-1-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 65154268
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylazetidin-3-ol
CID 83823334
3-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 65149488
1-[(3-fluoro-4-methoxyphenyl)methyl]-2,4,4-trimethylcyclopentan-1-ol
CID 106663938
3-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylcyclopentan-1-amine
CID 116538891
8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171956759
2-(3-fluoro-4-methoxyphenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706781
1-[(3,4-difluorophenyl)methyl]-3-methylcyclobutan-1-ol
CID 103564715

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171955063) is 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is COc1ccc(CC2(O)CC3CCC(C2)S3=O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is VOSHHQDFPJVWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3S/c1-19-14-5-2-10(6-13(14)16)7-15(17)8-11-3-4-12(9-15)20(11)18/h2,5-6,11-12,17H,3-4,7-9H2,1H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 298.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl]-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171955063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).