3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C13H14N2O4S — CID 171959878

IUPAC3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1ccc3nonc3c1)C2
InChIInChI=1S/C13H14N2O4S/c16-13(6-9-2-3-10(7-13)20(9,17)18)8-1-4-11-12(5-8)15-19-14-11/h1,4-5,9-10,16H,2-3,6-7H2
InChIKeyLXXCAURTQKHLOM-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.15
Rot. Bonds1

About 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171959878) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171959878
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1(=O)C2CCC1CC(O)(c1ccc3nonc3c1)C2
InChIInChI=1S/C13H14N2O4S/c16-13(6-9-2-3-10(7-13)20(9,17)18)8-1-4-11-12(5-8)15-19-14-11/h1,4-5,9-10,16H,2-3,6-7H2
InChIKeyLXXCAURTQKHLOM-UHFFFAOYSA-N
XLogP1.15
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171959878) is 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is O=S1(=O)C2CCC1CC(O)(c1ccc3nonc3c1)C2.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is LXXCAURTQKHLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-13(6-9-2-3-10(7-13)20(9,17)18)8-1-4-11-12(5-8)15-19-14-11/h1,4-5,9-10,16H,2-3,6-7H2.
What are the key properties of 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 294.33 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-5-yl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171959878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).