2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

C13H23NOS — CID 115044452

IUPAC2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(N2)C1CC1CCSCC1
InChIInChI=1S/C13H23NOS/c15-13-8-10-1-2-12(14-10)11(13)7-9-3-5-16-6-4-9/h9-15H,1-8H2
InChIKeyRFIOTACMISDCOX-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.02
Rot. Bonds2

About 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 115044452) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID115044452
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(N2)C1CC1CCSCC1
InChIInChI=1S/C13H23NOS/c15-13-8-10-1-2-12(14-10)11(13)7-9-3-5-16-6-4-9/h9-15H,1-8H2
InChIKeyRFIOTACMISDCOX-UHFFFAOYSA-N
XLogP2.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 115044452) is 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1CC2CCC(N2)C1CC1CCSCC1.
What is the InChIKey of 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RFIOTACMISDCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c15-13-8-10-1-2-12(14-10)11(13)7-9-3-5-16-6-4-9/h9-15H,1-8H2.
What are the key properties of 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol?
2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 241.40 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 115044452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).