3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C16H21FO4S — CID 171955148

IUPAC3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCOc1cc(F)cc(C2(O)CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H21FO4S/c1-2-21-13-7-11(6-12(17)8-13)16(18)9-14-4-3-5-15(10-16)22(14,19)20/h6-8,14-15,18H,2-5,9-10H2,1H3
InChIKeyBGXFKTQUYQOSJV-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.54
Rot. Bonds3

About 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171955148) has the molecular formula C16H21FO4S and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171955148
Molecular FormulaC16H21FO4S
Molecular Weight328.41 g/mol
Exact Mass328.11
IUPAC Name3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCOc1cc(F)cc(C2(O)CC3CCCC(C2)S3(=O)=O)c1
InChIInChI=1S/C16H21FO4S/c1-2-21-13-7-11(6-12(17)8-13)16(18)9-14-4-3-5-15(10-16)22(14,19)20/h6-8,14-15,18H,2-5,9-10H2,1H3
InChIKeyBGXFKTQUYQOSJV-UHFFFAOYSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171955148) is 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is CCOc1cc(F)cc(C2(O)CC3CCCC(C2)S3(=O)=O)c1.
What is the InChIKey of 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is BGXFKTQUYQOSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4S/c1-2-21-13-7-11(6-12(17)8-13)16(18)9-14-4-3-5-15(10-16)22(14,19)20/h6-8,14-15,18H,2-5,9-10H2,1H3.
What are the key properties of 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 328.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-fluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171955148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).