3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one

C8H13NO2S — CID 84770504

IUPAC3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one
SMILESO=C1NC2(CCCSCC2)CO1
InChIInChI=1S/C8H13NO2S/c10-7-9-8(6-11-7)2-1-4-12-5-3-8/h1-6H2,(H,9,10)
InChIKeyNHCHILFTHJDOJW-UHFFFAOYSA-N
MW187.26 g/mol
LogP1.38
Rot. Bonds

About 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one

3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one (PubChem CID 84770504) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one
PubChem CID84770504
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one
SMILESO=C1NC2(CCCSCC2)CO1
InChIInChI=1S/C8H13NO2S/c10-7-9-8(6-11-7)2-1-4-12-5-3-8/h1-6H2,(H,9,10)
InChIKeyNHCHILFTHJDOJW-UHFFFAOYSA-N
XLogP1.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one?
The IUPAC name of 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one (CID 84770504) is 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one is O=C1NC2(CCCSCC2)CO1.
What is the InChIKey of 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one?
The InChIKey is NHCHILFTHJDOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c10-7-9-8(6-11-7)2-1-4-12-5-3-8/h1-6H2,(H,9,10).
What are the key properties of 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one?
3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one has a molecular weight of 187.26 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-thia-1-azaspiro[4.6]undecan-2-one is sourced from PubChem (CID 84770504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).