9-oxa-1-thiaspiro[5.5]undecane

C9H16OS — CID 82411753

IUPAC9-oxa-1-thiaspiro[5.5]undecane
SMILESC1CCC2(CCOCC2)SC1
InChIInChI=1S/C9H16OS/c1-2-8-11-9(3-1)4-6-10-7-5-9/h1-8H2
InChIKeyGLPCFXHGRNKPDM-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.45
Rot. Bonds

About 9-oxa-1-thiaspiro[5.5]undecane

9-oxa-1-thiaspiro[5.5]undecane (PubChem CID 82411753) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 9-oxa-1-thiaspiro[5.5]undecane.

Molecular Properties

Compound Name9-oxa-1-thiaspiro[5.5]undecane
PubChem CID82411753
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name9-oxa-1-thiaspiro[5.5]undecane
SMILESC1CCC2(CCOCC2)SC1
InChIInChI=1S/C9H16OS/c1-2-8-11-9(3-1)4-6-10-7-5-9/h1-8H2
InChIKeyGLPCFXHGRNKPDM-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-1-thiaspiro[5.5]undecane?
The IUPAC name of 9-oxa-1-thiaspiro[5.5]undecane (CID 82411753) is 9-oxa-1-thiaspiro[5.5]undecane.
What is the SMILES notation for 9-oxa-1-thiaspiro[5.5]undecane?
The canonical SMILES for 9-oxa-1-thiaspiro[5.5]undecane is C1CCC2(CCOCC2)SC1.
What is the InChIKey of 9-oxa-1-thiaspiro[5.5]undecane?
The InChIKey is GLPCFXHGRNKPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-8-11-9(3-1)4-6-10-7-5-9/h1-8H2.
What are the key properties of 9-oxa-1-thiaspiro[5.5]undecane?
9-oxa-1-thiaspiro[5.5]undecane has a molecular weight of 172.29 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-1-thiaspiro[5.5]undecane is sourced from PubChem (CID 82411753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).