3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C14H19NO3S — CID 171957782

IUPAC3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cncc(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C14H19NO3S/c1-18-11-5-10(8-15-9-11)14(16)6-12-3-2-4-13(7-14)19(12)17/h5,8-9,12-13,16H,2-4,6-7H2,1H3
InChIKeyUEMSSAANZSRION-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.74
Rot. Bonds2

About 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171957782) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171957782
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cncc(C2(O)CC3CCCC(C2)S3=O)c1
InChIInChI=1S/C14H19NO3S/c1-18-11-5-10(8-15-9-11)14(16)6-12-3-2-4-13(7-14)19(12)17/h5,8-9,12-13,16H,2-4,6-7H2,1H3
InChIKeyUEMSSAANZSRION-UHFFFAOYSA-N
XLogP1.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-methyl-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171964587
3-(3-fluoro-5-methoxyphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961576
3-(5-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961377
3-(4-methoxy-2-methylphenyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171961352
3-(6-methoxynaphthalen-2-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957356
3-isoquinolin-6-yl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171956128
3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171960383
8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171956759
9-oxo-3-phenyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171951990
3-[4-(2-methoxyethoxy)phenyl]-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171963525
9-oxo-3-(4-prop-1-en-2-ylphenyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171962087
3-(2,6-dimethyl-4-pyridinyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171957847

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171957782) is 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is COc1cncc(C2(O)CC3CCCC(C2)S3=O)c1.
What is the InChIKey of 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is UEMSSAANZSRION-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-18-11-5-10(8-15-9-11)14(16)6-12-3-2-4-13(7-14)19(12)17/h5,8-9,12-13,16H,2-4,6-7H2,1H3.
What are the key properties of 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 281.38 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171957782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).