3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol

C13H16FNOS — CID 171957994

IUPAC3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1nc(C2(O)CC3CCC(C2)S3)ccc1F
InChIInChI=1S/C13H16FNOS/c1-8-11(14)4-5-12(15-8)13(16)6-9-2-3-10(7-13)17-9/h4-5,9-10,16H,2-3,6-7H2,1H3
InChIKeyRHKKPHCTLXJESR-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.77
Rot. Bonds1

About 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171957994) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171957994
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCc1nc(C2(O)CC3CCC(C2)S3)ccc1F
InChIInChI=1S/C13H16FNOS/c1-8-11(14)4-5-12(15-8)13(16)6-9-2-3-10(7-13)17-9/h4-5,9-10,16H,2-3,6-7H2,1H3
InChIKeyRHKKPHCTLXJESR-UHFFFAOYSA-N
XLogP2.77
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171957994) is 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol is Cc1nc(C2(O)CC3CCC(C2)S3)ccc1F.
What is the InChIKey of 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is RHKKPHCTLXJESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-8-11(14)4-5-12(15-8)13(16)6-9-2-3-10(7-13)17-9/h4-5,9-10,16H,2-3,6-7H2,1H3.
What are the key properties of 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 253.34 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-methyl-2-pyridinyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171957994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).