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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Related Compounds

3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171961327
3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955282
3-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171961451
3-hydroxy-3-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 80502483
1-(2-methoxyphenyl)-4-methylcyclohexan-1-ol
CID 60794785
(3S)-3-(2-methoxyphenyl)thian-3-ol
CID 124510302
3-(6-methoxy-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171957733
3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171958748
3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171957405
1-(2-methoxyphenyl)-4-propan-2-ylcycloheptan-1-ol
CID 65090264
1-cyclopropyl-3-(2-methoxyphenyl)-5-methylpyrrolidin-3-ol
CID 113491781
3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol
CID 79946466

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).