9-thia-5-azaspiro[3.7]undecane

C9H17NS — CID 118209588

IUPAC9-thia-5-azaspiro[3.7]undecane
SMILESC1CNC2(CCC2)CCSC1
InChIInChI=1S/C9H17NS/c1-3-9(4-1)5-8-11-7-2-6-10-9/h10H,1-8H2
InChIKeyXMBQWBYAIISAJH-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.03
Rot. Bonds

About 9-thia-5-azaspiro[3.7]undecane

9-thia-5-azaspiro[3.7]undecane (PubChem CID 118209588) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 9-thia-5-azaspiro[3.7]undecane.

Molecular Properties

Compound Name9-thia-5-azaspiro[3.7]undecane
PubChem CID118209588
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name9-thia-5-azaspiro[3.7]undecane
SMILESC1CNC2(CCC2)CCSC1
InChIInChI=1S/C9H17NS/c1-3-9(4-1)5-8-11-7-2-6-10-9/h10H,1-8H2
InChIKeyXMBQWBYAIISAJH-UHFFFAOYSA-N
XLogP2.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-thia-5-azaspiro[3.7]undecane?
The IUPAC name of 9-thia-5-azaspiro[3.7]undecane (CID 118209588) is 9-thia-5-azaspiro[3.7]undecane.
What is the SMILES notation for 9-thia-5-azaspiro[3.7]undecane?
The canonical SMILES for 9-thia-5-azaspiro[3.7]undecane is C1CNC2(CCC2)CCSC1.
What is the InChIKey of 9-thia-5-azaspiro[3.7]undecane?
The InChIKey is XMBQWBYAIISAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-9(4-1)5-8-11-7-2-6-10-9/h10H,1-8H2.
What are the key properties of 9-thia-5-azaspiro[3.7]undecane?
9-thia-5-azaspiro[3.7]undecane has a molecular weight of 171.31 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thia-5-azaspiro[3.7]undecane is sourced from PubChem (CID 118209588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).