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

C16H22O2S — CID 171961327

IUPAC3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCOc1ccccc1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C16H22O2S/c1-2-18-15-9-4-3-8-14(15)16(17)10-12-6-5-7-13(11-16)19-12/h3-4,8-9,12-13,17H,2,5-7,10-11H2,1H3
InChIKeyKJCPOFGRZUODKB-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.72
Rot. Bonds3

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

3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961327) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171961327
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCOc1ccccc1C1(O)CC2CCCC(C1)S2
InChIInChI=1S/C16H22O2S/c1-2-18-15-9-4-3-8-14(15)16(17)10-12-6-5-7-13(11-16)19-12/h3-4,8-9,12-13,17H,2,5-7,10-11H2,1H3
InChIKeyKJCPOFGRZUODKB-UHFFFAOYSA-N
XLogP3.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958442
3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961329
1-(2-ethoxyphenyl)cycloheptan-1-ol
CID 55120332
1-(2-ethoxyphenyl)-3-ethylcyclopentan-1-ol
CID 64514301
3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171958748
8-(2-ethoxyphenyl)tricyclo[5.2.1.02,6]decan-8-ol
CID 62800401
3-(2-propoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 104658545
3-(2-ethoxyphenyl)-3-methylcyclopentan-1-ol
CID 116540045
3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955282
3-(3,5-dimethylphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958953
4-(2-ethoxyphenyl)-1-propylazepan-4-ol
CID 65077808
3-[[2-(trifluoromethoxy)phenyl]methyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171956892

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171961327) is 3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is CCOc1ccccc1C1(O)CC2CCCC(C1)S2.
What is the InChIKey of 3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is KJCPOFGRZUODKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-2-18-15-9-4-3-8-14(15)16(17)10-12-6-5-7-13(11-16)19-12/h3-4,8-9,12-13,17H,2,5-7,10-11H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 278.42 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).