3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol

C14H18FNOS — CID 171957978

IUPAC3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(F)c(C2(O)CC3CCCC(C2)S3)n1
InChIInChI=1S/C14H18FNOS/c1-9-5-6-12(15)13(16-9)14(17)7-10-3-2-4-11(8-14)18-10/h5-6,10-11,17H,2-4,7-8H2,1H3
InChIKeyICNOMYBKNMCRMB-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.16
Rot. Bonds1

About 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol

3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171957978) has the molecular formula C14H18FNOS and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171957978
Molecular FormulaC14H18FNOS
Molecular Weight267.37 g/mol
Exact Mass267.11
IUPAC Name3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol
SMILESCc1ccc(F)c(C2(O)CC3CCCC(C2)S3)n1
InChIInChI=1S/C14H18FNOS/c1-9-5-6-12(15)13(16-9)14(17)7-10-3-2-4-11(8-14)18-10/h5-6,10-11,17H,2-4,7-8H2,1H3
InChIKeyICNOMYBKNMCRMB-UHFFFAOYSA-N
XLogP3.16
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol (CID 171957978) is 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol is Cc1ccc(F)c(C2(O)CC3CCCC(C2)S3)n1.
What is the InChIKey of 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is ICNOMYBKNMCRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNOS/c1-9-5-6-12(15)13(16-9)14(17)7-10-3-2-4-11(8-14)18-10/h5-6,10-11,17H,2-4,7-8H2,1H3.
What are the key properties of 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 267.37 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-6-methyl-2-pyridinyl)-9-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171957978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).