3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C17H20O3S — CID 171960110

IUPAC3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1cccc3c1CC=C3)C2
InChIInChI=1S/C17H20O3S/c18-17(16-9-2-5-12-4-1-8-15(12)16)10-13-6-3-7-14(11-17)21(13,19)20/h1-2,4-5,9,13-14,18H,3,6-8,10-11H2
InChIKeyXSEZUEZXKUUNDV-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.57
Rot. Bonds1

About 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171960110) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171960110
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1cccc3c1CC=C3)C2
InChIInChI=1S/C17H20O3S/c18-17(16-9-2-5-12-4-1-8-15(12)16)10-13-6-3-7-14(11-17)21(13,19)20/h1-2,4-5,9,13-14,18H,3,6-8,10-11H2
InChIKeyXSEZUEZXKUUNDV-UHFFFAOYSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171960110) is 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is O=S1(=O)C2CCCC1CC(O)(c1cccc3c1CC=C3)C2.
What is the InChIKey of 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is XSEZUEZXKUUNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c18-17(16-9-2-5-12-4-1-8-15(12)16)10-13-6-3-7-14(11-17)21(13,19)20/h1-2,4-5,9,13-14,18H,3,6-8,10-11H2.
What are the key properties of 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 304.41 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-inden-4-yl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171960110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).