3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

C11H20O3S — CID 156681794

IUPAC3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)C1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C11H20O3S/c1-10(2,3)11(12)6-8-4-5-9(7-11)15(8,13)14/h8-9,12H,4-7H2,1-3H3
InChIKeyHFIFFDMCSDVOTF-UHFFFAOYSA-N
MW232.34 g/mol
LogP1.50
Rot. Bonds

About 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol

3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 156681794) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID156681794
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESCC(C)(C)C1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C11H20O3S/c1-10(2,3)11(12)6-8-4-5-9(7-11)15(8,13)14/h8-9,12H,4-7H2,1-3H3
InChIKeyHFIFFDMCSDVOTF-UHFFFAOYSA-N
XLogP1.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 156681794) is 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is CC(C)(C)C1(O)CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is HFIFFDMCSDVOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-10(2,3)11(12)6-8-4-5-9(7-11)15(8,13)14/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol?
3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 232.34 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 156681794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).