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

C20H22O2S — CID 171959652

IUPAC8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(Cc1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C20H22O2S/c21-20(13-18-10-11-19(14-20)23(18)22)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19,21H,10-14H2
InChIKeyHHCBXQUBOSXKPX-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.70
Rot. Bonds3

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

8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171959652) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is 8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171959652
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(Cc1ccc(-c3ccccc3)cc1)C2
InChIInChI=1S/C20H22O2S/c21-20(13-18-10-11-19(14-20)23(18)22)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19,21H,10-14H2
InChIKeyHHCBXQUBOSXKPX-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-oxo-3-[(4-phenylphenyl)methyl]-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

Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171959652) is 8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(Cc1ccc(-c3ccccc3)cc1)C2.
What is the InChIKey of 8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is HHCBXQUBOSXKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2S/c21-20(13-18-10-11-19(14-20)23(18)22)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19,21H,10-14H2.
What are the key properties of 8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol?
8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 326.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-[(4-phenylphenyl)methyl]-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171959652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).