9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C19H36O3S — CID 171962632

IUPAC9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCCCCCCCCCC1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C19H36O3S/c1-2-3-4-5-6-7-8-9-10-14-19(20)15-17-12-11-13-18(16-19)23(17,21)22/h17-18,20H,2-16H2,1H3
InChIKeyWUULGTGDHYHLBY-UHFFFAOYSA-N
MW344.56 g/mol
LogP4.77
Rot. Bonds10

About 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol

9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171962632) has the molecular formula C19H36O3S and a molecular weight of 344.56 g/mol. Its IUPAC name is 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171962632
Molecular FormulaC19H36O3S
Molecular Weight344.56 g/mol
Exact Mass344.24
IUPAC Name9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCCCCCCCCCCC1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C19H36O3S/c1-2-3-4-5-6-7-8-9-10-14-19(20)15-17-12-11-13-18(16-19)23(17,21)22/h17-18,20H,2-16H2,1H3
InChIKeyWUULGTGDHYHLBY-UHFFFAOYSA-N
XLogP4.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171962632) is 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol is CCCCCCCCCCCC1(O)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is WUULGTGDHYHLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3S/c1-2-3-4-5-6-7-8-9-10-14-19(20)15-17-12-11-13-18(16-19)23(17,21)22/h17-18,20H,2-16H2,1H3.
What are the key properties of 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 344.56 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-3-undecyl-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171962632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).