3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol

C18H20O2S — CID 171957405

IUPAC3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc2ccccc2c1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C18H20O2S/c1-20-16-9-6-12-4-2-3-5-15(12)17(16)18(19)10-13-7-8-14(11-18)21-13/h2-6,9,13-14,19H,7-8,10-11H2,1H3
InChIKeyXBLWACICDFEXIT-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.09
Rot. Bonds2

About 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171957405) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171957405
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccc2ccccc2c1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C18H20O2S/c1-20-16-9-6-12-4-2-3-5-15(12)17(16)18(19)10-13-7-8-14(11-18)21-13/h2-6,9,13-14,19H,7-8,10-11H2,1H3
InChIKeyXBLWACICDFEXIT-UHFFFAOYSA-N
XLogP4.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dimethoxyphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955282
9-benzyl-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171957410
3-(naphthalen-1-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171963117
benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957413
3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958442
[1-(2-methoxynaphthalen-1-yl)cyclobutyl]methanamine
CID 117355668
[amino-(2-methoxynaphthalen-1-yl)methylidene]azanium
CID 6347163
2-methoxy-1-(2-methoxynaphthalen-1-yl)oxynaphthalene
CID 168858344
methanol;1-methoxynaphthalene;neptunium
CID 157299455
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-(4-fluoro-3-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171961451

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171957405) is 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol is COc1ccc2ccccc2c1C1(O)CC2CCC(C1)S2.
What is the InChIKey of 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is XBLWACICDFEXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-20-16-9-6-12-4-2-3-5-15(12)17(16)18(19)10-13-7-8-14(11-18)21-13/h2-6,9,13-14,19H,7-8,10-11H2,1H3.
What are the key properties of 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 300.42 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxynaphthalen-1-yl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171957405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).