3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol

C15H19FO2S — CID 171955112

IUPAC3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCCOc1ccc(F)cc1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C15H19FO2S/c1-2-18-14-6-3-10(16)7-13(14)15(17)8-11-4-5-12(9-15)19-11/h3,6-7,11-12,17H,2,4-5,8-9H2,1H3
InChIKeyYHLOCTBSNLCCJU-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.47
Rot. Bonds3

About 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171955112) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171955112
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCCOc1ccc(F)cc1C1(O)CC2CCC(C1)S2
InChIInChI=1S/C15H19FO2S/c1-2-18-14-6-3-10(16)7-13(14)15(17)8-11-4-5-12(9-15)19-11/h3,6-7,11-12,17H,2,4-5,8-9H2,1H3
InChIKeyYHLOCTBSNLCCJU-UHFFFAOYSA-N
XLogP3.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171955105
3-(2-ethoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171961327
3-[5-fluoro-2-(trifluoromethyl)phenyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171963814
7-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957442
4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960782
tert-butyl 3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957425
2-(2-ethoxy-5-fluorophenyl)-2-methyl-1,3-dioxolane
CID 83959424
3-(2-ethylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171958748
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
benzyl 3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957427
ethane;1-ethoxy-2,4-difluorobenzene
CID 142043713

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171955112) is 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol is CCOc1ccc(F)cc1C1(O)CC2CCC(C1)S2.
What is the InChIKey of 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is YHLOCTBSNLCCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-2-18-14-6-3-10(16)7-13(14)15(17)8-11-4-5-12(9-15)19-11/h3,6-7,11-12,17H,2,4-5,8-9H2,1H3.
What are the key properties of 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 282.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-fluorophenyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171955112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).