9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane

C11H21NS — CID 58967566

IUPAC9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane
SMILESCC(C)(C)N1C2CCCC1CSC2
InChIInChI=1S/C11H21NS/c1-11(2,3)12-9-5-4-6-10(12)8-13-7-9/h9-10H,4-8H2,1-3H3
InChIKeyLDBWACUIEGMROS-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.75
Rot. Bonds

About 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane

9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane (PubChem CID 58967566) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane
PubChem CID58967566
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane
SMILESCC(C)(C)N1C2CCCC1CSC2
InChIInChI=1S/C11H21NS/c1-11(2,3)12-9-5-4-6-10(12)8-13-7-9/h9-10H,4-8H2,1-3H3
InChIKeyLDBWACUIEGMROS-UHFFFAOYSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane (CID 58967566) is 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane is CC(C)(C)N1C2CCCC1CSC2.
What is the InChIKey of 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane?
The InChIKey is LDBWACUIEGMROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-11(2,3)12-9-5-4-6-10(12)8-13-7-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane?
9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane has a molecular weight of 199.36 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3-thia-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58967566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).