2-oxa-5-thiaspiro[3.7]undecane

C9H16OS — CID 118210850

IUPAC2-oxa-5-thiaspiro[3.7]undecane
SMILESC1CCCC2(COC2)SCC1
InChIInChI=1S/C9H16OS/c1-2-4-6-11-9(5-3-1)7-10-8-9/h1-8H2
InChIKeyLTUVGYVFSFNSPC-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.45
Rot. Bonds

About 2-oxa-5-thiaspiro[3.7]undecane

2-oxa-5-thiaspiro[3.7]undecane (PubChem CID 118210850) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-oxa-5-thiaspiro[3.7]undecane.

Molecular Properties

Compound Name2-oxa-5-thiaspiro[3.7]undecane
PubChem CID118210850
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-oxa-5-thiaspiro[3.7]undecane
SMILESC1CCCC2(COC2)SCC1
InChIInChI=1S/C9H16OS/c1-2-4-6-11-9(5-3-1)7-10-8-9/h1-8H2
InChIKeyLTUVGYVFSFNSPC-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 2-oxa-5-thiaspiro[3.7]undecane?
The IUPAC name of 2-oxa-5-thiaspiro[3.7]undecane (CID 118210850) is 2-oxa-5-thiaspiro[3.7]undecane.
What is the SMILES notation for 2-oxa-5-thiaspiro[3.7]undecane?
The canonical SMILES for 2-oxa-5-thiaspiro[3.7]undecane is C1CCCC2(COC2)SCC1.
What is the InChIKey of 2-oxa-5-thiaspiro[3.7]undecane?
The InChIKey is LTUVGYVFSFNSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-2-4-6-11-9(5-3-1)7-10-8-9/h1-8H2.
What are the key properties of 2-oxa-5-thiaspiro[3.7]undecane?
2-oxa-5-thiaspiro[3.7]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 2-oxa-5-thiaspiro[3.7]undecane is sourced from PubChem (CID 118210850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).