1-thia-3-azaspiro[4.4]nonane-2,4-dione

C7H9NO2S — CID 13232508

IUPAC1-thia-3-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCCC2)S1
InChIInChI=1S/C7H9NO2S/c9-5-7(3-1-2-4-7)11-6(10)8-5/h1-4H2,(H,8,9,10)
InChIKeyMCUKDEMJLVLCOM-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.28
Rot. Bonds

About 1-thia-3-azaspiro[4.4]nonane-2,4-dione

1-thia-3-azaspiro[4.4]nonane-2,4-dione (PubChem CID 13232508) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 1-thia-3-azaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name1-thia-3-azaspiro[4.4]nonane-2,4-dione
PubChem CID13232508
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name1-thia-3-azaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC(=O)C2(CCCC2)S1
InChIInChI=1S/C7H9NO2S/c9-5-7(3-1-2-4-7)11-6(10)8-5/h1-4H2,(H,8,9,10)
InChIKeyMCUKDEMJLVLCOM-UHFFFAOYSA-N
XLogP1.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-thia-3-azaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 1-thia-3-azaspiro[4.4]nonane-2,4-dione (CID 13232508) is 1-thia-3-azaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 1-thia-3-azaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 1-thia-3-azaspiro[4.4]nonane-2,4-dione is O=C1NC(=O)C2(CCCC2)S1.
What is the InChIKey of 1-thia-3-azaspiro[4.4]nonane-2,4-dione?
The InChIKey is MCUKDEMJLVLCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c9-5-7(3-1-2-4-7)11-6(10)8-5/h1-4H2,(H,8,9,10).
What are the key properties of 1-thia-3-azaspiro[4.4]nonane-2,4-dione?
1-thia-3-azaspiro[4.4]nonane-2,4-dione has a molecular weight of 171.22 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thia-3-azaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 13232508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).