3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C19H18O3S — CID 171953475

IUPAC3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc3oc4ccccc4c3c1)C2
InChIInChI=1S/C19H18O3S/c20-19(10-13-6-7-14(11-19)23(13)21)12-5-8-18-16(9-12)15-3-1-2-4-17(15)22-18/h1-5,8-9,13-14,20H,6-7,10-11H2
InChIKeyDOMLPTUXTCHYAO-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.85
Rot. Bonds1

About 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171953475) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171953475
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(c1ccc3oc4ccccc4c3c1)C2
InChIInChI=1S/C19H18O3S/c20-19(10-13-6-7-14(11-19)23(13)21)12-5-8-18-16(9-12)15-3-1-2-4-17(15)22-18/h1-5,8-9,13-14,20H,6-7,10-11H2
InChIKeyDOMLPTUXTCHYAO-UHFFFAOYSA-N
XLogP3.85
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171953475) is 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(c1ccc3oc4ccccc4c3c1)C2.
What is the InChIKey of 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is DOMLPTUXTCHYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c20-19(10-13-6-7-14(11-19)23(13)21)12-5-8-18-16(9-12)15-3-1-2-4-17(15)22-18/h1-5,8-9,13-14,20H,6-7,10-11H2.
What are the key properties of 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 326.42 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-2-yl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171953475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).