3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C15H19FO2S — CID 171959028

IUPAC3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1c(F)cccc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C15H19FO2S/c1-10-13(6-3-7-14(10)16)15(17)8-11-4-2-5-12(9-15)19(11)18/h3,6-7,11-12,17H,2,4-5,8-9H2,1H3
InChIKeyPZLPVPKYFNVZET-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.79
Rot. Bonds1

About 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171959028) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171959028
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1c(F)cccc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C15H19FO2S/c1-10-13(6-3-7-14(10)16)15(17)8-11-4-2-5-12(9-15)19(11)18/h3,6-7,11-12,17H,2,4-5,8-9H2,1H3
InChIKeyPZLPVPKYFNVZET-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171959028) is 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is Cc1c(F)cccc1C1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is PZLPVPKYFNVZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-10-13(6-3-7-14(10)16)15(17)8-11-4-2-5-12(9-15)19(11)18/h3,6-7,11-12,17H,2,4-5,8-9H2,1H3.
What are the key properties of 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 282.38 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171959028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).