9-oxa-3-thiaspiro[5.5]undecane

C9H16OS — CID 118209659

IUPAC9-oxa-3-thiaspiro[5.5]undecane
SMILESC1CC2(CCO1)CCSCC2
InChIInChI=1S/C9H16OS/c1-5-10-6-2-9(1)3-7-11-8-4-9/h1-8H2
InChIKeyHWTYOTJMSXQLPH-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.31
Rot. Bonds

About 9-oxa-3-thiaspiro[5.5]undecane

9-oxa-3-thiaspiro[5.5]undecane (PubChem CID 118209659) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 9-oxa-3-thiaspiro[5.5]undecane.

Molecular Properties

Compound Name9-oxa-3-thiaspiro[5.5]undecane
PubChem CID118209659
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name9-oxa-3-thiaspiro[5.5]undecane
SMILESC1CC2(CCO1)CCSCC2
InChIInChI=1S/C9H16OS/c1-5-10-6-2-9(1)3-7-11-8-4-9/h1-8H2
InChIKeyHWTYOTJMSXQLPH-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-oxa-3-thiaspiro[5.5]undecane?
The IUPAC name of 9-oxa-3-thiaspiro[5.5]undecane (CID 118209659) is 9-oxa-3-thiaspiro[5.5]undecane.
What is the SMILES notation for 9-oxa-3-thiaspiro[5.5]undecane?
The canonical SMILES for 9-oxa-3-thiaspiro[5.5]undecane is C1CC2(CCO1)CCSCC2.
What is the InChIKey of 9-oxa-3-thiaspiro[5.5]undecane?
The InChIKey is HWTYOTJMSXQLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-5-10-6-2-9(1)3-7-11-8-4-9/h1-8H2.
What are the key properties of 9-oxa-3-thiaspiro[5.5]undecane?
9-oxa-3-thiaspiro[5.5]undecane has a molecular weight of 172.29 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxa-3-thiaspiro[5.5]undecane is sourced from PubChem (CID 118209659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).