3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C16H21FO2S — CID 171962432

IUPAC3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(CCc1cccc(F)c1)C2
InChIInChI=1S/C16H21FO2S/c17-13-4-1-3-12(9-13)7-8-16(18)10-14-5-2-6-15(11-16)20(14)19/h1,3-4,9,14-15,18H,2,5-8,10-11H2
InChIKeyVLEKGEMHBWAJHD-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.95
Rot. Bonds3

About 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962432) has the molecular formula C16H21FO2S and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171962432
Molecular FormulaC16H21FO2S
Molecular Weight296.41 g/mol
Exact Mass296.12
IUPAC Name3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1C2CCCC1CC(O)(CCc1cccc(F)c1)C2
InChIInChI=1S/C16H21FO2S/c17-13-4-1-3-12(9-13)7-8-16(18)10-14-5-2-6-15(11-16)20(14)19/h1,3-4,9,14-15,18H,2,5-8,10-11H2
InChIKeyVLEKGEMHBWAJHD-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-[2-(3-fluorophenyl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962419
3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962136
3-[2-[3-(trifluoromethyl)phenyl]ethyl]-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171957266
3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963550
9-oxo-3-(2,3,4,5,6-pentafluorophenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963922
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
(6R)-6-cyclopentyl-6-[2-(3-fluorophenyl)ethyl]oxane-2,4-dione
CID 141134314
[(1S,2R)-2-aminocyclopentyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
CID 69165945
3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961576
1-(3-cyclopentylpropyl)-3-fluorobenzene
CID 118922459
1-[3-(3-hydroxy-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)phenyl]cyclopropane-1-carbonitrile
CID 171962731
8-[(3-fluorophenyl)methyl]tricyclo[5.2.1.02,6]decan-8-ol
CID 60799336

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171962432) is 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is O=S1C2CCCC1CC(O)(CCc1cccc(F)c1)C2.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is VLEKGEMHBWAJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO2S/c17-13-4-1-3-12(9-13)7-8-16(18)10-14-5-2-6-15(11-16)20(14)19/h1,3-4,9,14-15,18H,2,5-8,10-11H2.
What are the key properties of 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 296.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).