3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

C17H26O2S — CID 171955799

IUPAC3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(C1C3CC4CC(C3)CC1C4)C2
InChIInChI=1S/C17H26O2S/c18-17(8-14-1-2-15(9-17)20(14)19)16-12-4-10-3-11(6-12)7-13(16)5-10/h10-16,18H,1-9H2
InChIKeySFYJMBAMXPWQGU-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.86
Rot. Bonds1

About 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol

3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171955799) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171955799
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESO=S1C2CCC1CC(O)(C1C3CC4CC(C3)CC1C4)C2
InChIInChI=1S/C17H26O2S/c18-17(8-14-1-2-15(9-17)20(14)19)16-12-4-10-3-11(6-12)7-13(16)5-10/h10-16,18H,1-9H2
InChIKeySFYJMBAMXPWQGU-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171955799) is 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is O=S1C2CCC1CC(O)(C1C3CC4CC(C3)CC1C4)C2.
What is the InChIKey of 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is SFYJMBAMXPWQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2S/c18-17(8-14-1-2-15(9-17)20(14)19)16-12-4-10-3-11(6-12)7-13(16)5-10/h10-16,18H,1-9H2.
What are the key properties of 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol?
3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 294.46 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171955799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).