3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C12H22O3S — CID 171952719

IUPAC3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOCCCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C12H22O3S/c1-15-7-3-6-12(13)8-10-4-2-5-11(9-12)16(10)14/h10-11,13H,2-9H2,1H3
InChIKeyGLWABAKWWSIMLE-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.61
Rot. Bonds4

About 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171952719) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171952719
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOCCCC1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C12H22O3S/c1-15-7-3-6-12(13)8-10-4-2-5-11(9-12)16(10)14/h10-11,13H,2-9H2,1H3
InChIKeyGLWABAKWWSIMLE-UHFFFAOYSA-N
XLogP1.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171955833
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-methoxybutyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171952054
1-(3-methoxypropyl)-3-propan-2-ylcyclobutan-1-ol
CID 103564186
3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963525
3-ethyl-1-(3-methoxypropyl)cyclohexan-1-ol
CID 114852220
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-[(2,6-dimethylphenyl)methyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962136
3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171938202
3-cyclopropyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953234

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171952719) is 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is COCCCC1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is GLWABAKWWSIMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-15-7-3-6-12(13)8-10-4-2-5-11(9-12)16(10)14/h10-11,13H,2-9H2,1H3.
What are the key properties of 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 246.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171952719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).