3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C15H17NO3S — CID 171959861

IUPAC3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccc3ocnc3c1)C2
InChIInChI=1S/C15H17NO3S/c17-15(7-11-2-1-3-12(8-15)20(11)18)10-4-5-14-13(6-10)16-9-19-14/h4-6,9,11-12,17H,1-3,7-8H2
InChIKeyFVEWHCKPBILSEL-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.48
Rot. Bonds1

About 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171959861) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171959861
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(c1ccc3ocnc3c1)C2
InChIInChI=1S/C15H17NO3S/c17-15(7-11-2-1-3-12(8-15)20(11)18)10-4-5-14-13(6-10)16-9-19-14/h4-6,9,11-12,17H,1-3,7-8H2
InChIKeyFVEWHCKPBILSEL-UHFFFAOYSA-N
XLogP2.48
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171959861) is 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(c1ccc3ocnc3c1)C2.
What is the InChIKey of 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is FVEWHCKPBILSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c17-15(7-11-2-1-3-12(8-15)20(11)18)10-4-5-14-13(6-10)16-9-19-14/h4-6,9,11-12,17H,1-3,7-8H2.
What are the key properties of 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 291.37 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-5-yl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171959861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).