9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C16H22O4S — CID 171961182

IUPAC9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(CCOc1ccccc1)C2
InChIInChI=1S/C16H22O4S/c17-16(9-10-20-13-5-2-1-3-6-13)11-14-7-4-8-15(12-16)21(14,18)19/h1-3,5-6,14-15,17H,4,7-12H2
InChIKeyICQSZFWCMRAFLA-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.32
Rot. Bonds4

About 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol

9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961182) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171961182
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(CCOc1ccccc1)C2
InChIInChI=1S/C16H22O4S/c17-16(9-10-20-13-5-2-1-3-6-13)11-14-7-4-8-15(12-16)21(14,18)19/h1-3,5-6,14-15,17H,4,7-12H2
InChIKeyICQSZFWCMRAFLA-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171961182) is 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol is O=S1(=O)C2CCCC1CC(O)(CCOc1ccccc1)C2.
What is the InChIKey of 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is ICQSZFWCMRAFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c17-16(9-10-20-13-5-2-1-3-6-13)11-14-7-4-8-15(12-16)21(14,18)19/h1-3,5-6,14-15,17H,4,7-12H2.
What are the key properties of 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 310.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-3-(2-phenoxyethyl)-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).