3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C15H21NO2S — CID 171960357

IUPAC3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ncc(C2(O)CC3CCCC(C2)S3)cc1C
InChIInChI=1S/C15H21NO2S/c1-10-6-11(9-16-14(10)18-2)15(17)7-12-4-3-5-13(8-15)19-12/h6,9,12-13,17H,3-5,7-8H2,1-2H3
InChIKeyZILFNFRYEKYTSX-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.03
Rot. Bonds2

About 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171960357) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171960357
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ncc(C2(O)CC3CCCC(C2)S3)cc1C
InChIInChI=1S/C15H21NO2S/c1-10-6-11(9-16-14(10)18-2)15(17)7-12-4-3-5-13(8-15)19-12/h6,9,12-13,17H,3-5,7-8H2,1-2H3
InChIKeyZILFNFRYEKYTSX-UHFFFAOYSA-N
XLogP3.03
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171960357) is 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol is COc1ncc(C2(O)CC3CCCC(C2)S3)cc1C.
What is the InChIKey of 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is ZILFNFRYEKYTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10-6-11(9-16-14(10)18-2)15(17)7-12-4-3-5-13(8-15)19-12/h6,9,12-13,17H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 279.40 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-5-methyl-3-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171960357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).