3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol

C13H17NOS — CID 171959402

IUPAC3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cc2cccnc2)CC2CCC(C1)S2
InChIInChI=1S/C13H17NOS/c15-13(6-10-2-1-5-14-9-10)7-11-3-4-12(8-13)16-11/h1-2,5,9,11-12,15H,3-4,6-8H2
InChIKeyPIYGUCBYMXYUDE-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.41
Rot. Bonds2

About 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171959402) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171959402
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cc2cccnc2)CC2CCC(C1)S2
InChIInChI=1S/C13H17NOS/c15-13(6-10-2-1-5-14-9-10)7-11-3-4-12(8-13)16-11/h1-2,5,9,11-12,15H,3-4,6-8H2
InChIKeyPIYGUCBYMXYUDE-UHFFFAOYSA-N
XLogP2.41
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethyl-4-(pyridin-3-ylmethyl)oxan-4-ol
CID 104735822
9-oxo-3-(pyridin-3-ylmethyl)-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171959412
3-(pyridin-2-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171959354
8-(pyridin-3-ylmethyl)spiro[4.5]decan-8-ol
CID 114819218
1,3,3-trimethyl-2-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 113446853
1-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 162146330
2-phenyl-1-(pyridin-3-ylmethyl)cyclohexan-1-ol
CID 104735628
2-tert-butyl-1-(pyridin-3-ylmethyl)cyclohexan-1-ol
CID 104735626
3-methyl-1-(pyridin-3-ylmethyl)cyclopentan-1-amine
CID 104735900
3-[(2,3,4-trifluorophenyl)methyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171955680
1-butan-2-yl-4-(pyridin-3-ylmethyl)piperidin-4-ol
CID 134435119
1-benzyl-3-(pyridin-3-ylmethyl)piperidin-3-ol
CID 104735832

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171959402) is 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol is OC1(Cc2cccnc2)CC2CCC(C1)S2.
What is the InChIKey of 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is PIYGUCBYMXYUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13(6-10-2-1-5-14-9-10)7-11-3-4-12(8-13)16-11/h1-2,5,9,11-12,15H,3-4,6-8H2.
What are the key properties of 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 235.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171959402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).