3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C15H20O2S — CID 171958442

IUPAC3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ccccc1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C15H20O2S/c1-17-14-8-3-2-7-13(14)15(16)9-11-5-4-6-12(10-15)18-11/h2-3,7-8,11-12,16H,4-6,9-10H2,1H3
InChIKeyMXQBVZVBTHRGDI-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.33
Rot. Bonds2

About 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171958442) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171958442
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ccccc1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C15H20O2S/c1-17-14-8-3-2-7-13(14)15(16)9-11-5-4-6-12(10-15)18-11/h2-3,7-8,11-12,16H,4-6,9-10H2,1H3
InChIKeyMXQBVZVBTHRGDI-UHFFFAOYSA-N
XLogP3.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171958442) is 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is COc1ccccc1C1(O)CC2CCCC(C1)S2.
What is the InChIKey of 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is MXQBVZVBTHRGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-17-14-8-3-2-7-13(14)15(16)9-11-5-4-6-12(10-15)18-11/h2-3,7-8,11-12,16H,4-6,9-10H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 264.39 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171958442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).