3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C15H28O5S — CID 171955833

IUPAC3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOCCOCCOCCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C15H28O5S/c1-18-7-8-20-10-9-19-6-5-15(16)11-13-3-2-4-14(12-15)21(13)17/h13-14,16H,2-12H2,1H3
InChIKeyNCQDSQJNHDVELY-UHFFFAOYSA-N
MW320.45 g/mol
LogP1.25
Rot. Bonds9

About 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171955833) has the molecular formula C15H28O5S and a molecular weight of 320.45 g/mol. Its IUPAC name is 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171955833
Molecular FormulaC15H28O5S
Molecular Weight320.45 g/mol
Exact Mass320.17
IUPAC Name3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOCCOCCOCCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C15H28O5S/c1-18-7-8-20-10-9-19-6-5-15(16)11-13-3-2-4-14(12-15)21(13)17/h13-14,16H,2-12H2,1H3
InChIKeyNCQDSQJNHDVELY-UHFFFAOYSA-N
XLogP1.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-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

Related Compounds

3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952719
3-[2-(2-methoxyethoxy)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964163
3-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952597
3-[2-(2-methoxyphenoxy)ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963550
3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963525
tert-butyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964154
3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171938202
3-tert-butyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171952454
3-(2,2-dimethoxypropyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171964185
3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]bicyclo[3.1.0]hexane-3-carboxylic acid
CID 113427264
3-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962136
3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953234

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171955833) is 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is COCCOCCOCCC1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is NCQDSQJNHDVELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5S/c1-18-7-8-20-10-9-19-6-5-15(16)11-13-3-2-4-14(12-15)21(13)17/h13-14,16H,2-12H2,1H3.
What are the key properties of 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 320.45 g/mol, XLogP of 1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171955833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).