5-thia-7-azaspiro[3.4]octane-6,8-dione

C6H7NO2S — CID 137401816

IUPAC5-thia-7-azaspiro[3.4]octane-6,8-dione
SMILESO=C1NC(=O)C2(CCC2)S1
InChIInChI=1S/C6H7NO2S/c8-4-6(2-1-3-6)10-5(9)7-4/h1-3H2,(H,7,8,9)
InChIKeyOOMOYKKDQLBUBJ-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.89
Rot. Bonds

About 5-thia-7-azaspiro[3.4]octane-6,8-dione

5-thia-7-azaspiro[3.4]octane-6,8-dione (PubChem CID 137401816) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 5-thia-7-azaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name5-thia-7-azaspiro[3.4]octane-6,8-dione
PubChem CID137401816
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name5-thia-7-azaspiro[3.4]octane-6,8-dione
SMILESO=C1NC(=O)C2(CCC2)S1
InChIInChI=1S/C6H7NO2S/c8-4-6(2-1-3-6)10-5(9)7-4/h1-3H2,(H,7,8,9)
InChIKeyOOMOYKKDQLBUBJ-UHFFFAOYSA-N
XLogP0.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.89
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 5-thia-7-azaspiro[3.4]octane-6,8-dione?
The IUPAC name of 5-thia-7-azaspiro[3.4]octane-6,8-dione (CID 137401816) is 5-thia-7-azaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 5-thia-7-azaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 5-thia-7-azaspiro[3.4]octane-6,8-dione is O=C1NC(=O)C2(CCC2)S1.
What is the InChIKey of 5-thia-7-azaspiro[3.4]octane-6,8-dione?
The InChIKey is OOMOYKKDQLBUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c8-4-6(2-1-3-6)10-5(9)7-4/h1-3H2,(H,7,8,9).
What are the key properties of 5-thia-7-azaspiro[3.4]octane-6,8-dione?
5-thia-7-azaspiro[3.4]octane-6,8-dione has a molecular weight of 157.19 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thia-7-azaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 137401816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).