3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione

C7H9NO3S — CID 130006016

IUPAC3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCSCC2)C(=O)O1
InChIInChI=1S/C7H9NO3S/c9-5-7(8-6(10)11-5)1-3-12-4-2-7/h1-4H2,(H,8,10)
InChIKeyJEFYAVUZBJMCRX-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.52
Rot. Bonds

About 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione

3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione (PubChem CID 130006016) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione
PubChem CID130006016
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCSCC2)C(=O)O1
InChIInChI=1S/C7H9NO3S/c9-5-7(8-6(10)11-5)1-3-12-4-2-7/h1-4H2,(H,8,10)
InChIKeyJEFYAVUZBJMCRX-UHFFFAOYSA-N
XLogP0.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione (CID 130006016) is 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione is O=C1NC2(CCSCC2)C(=O)O1.
What is the InChIKey of 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione?
The InChIKey is JEFYAVUZBJMCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c9-5-7(8-6(10)11-5)1-3-12-4-2-7/h1-4H2,(H,8,10).
What are the key properties of 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione?
3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione has a molecular weight of 187.22 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-8-thia-1-azaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 130006016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).