8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione

C9H13NO2S2 — CID 138718431

IUPAC8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione
SMILESCC1CS(=O)(=O)C2(CC=CC2)C(=S)N1
InChIInChI=1S/C9H13NO2S2/c1-7-6-14(11,12)9(8(13)10-7)4-2-3-5-9/h2-3,7H,4-6H2,1H3,(H,10,13)
InChIKeyTVEZYWHKOHTQRY-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.81
Rot. Bonds

About 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione

8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione (PubChem CID 138718431) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione.

Molecular Properties

Compound Name8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione
PubChem CID138718431
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione
SMILESCC1CS(=O)(=O)C2(CC=CC2)C(=S)N1
InChIInChI=1S/C9H13NO2S2/c1-7-6-14(11,12)9(8(13)10-7)4-2-3-5-9/h2-3,7H,4-6H2,1H3,(H,10,13)
InChIKeyTVEZYWHKOHTQRY-UHFFFAOYSA-N
XLogP0.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione?
The IUPAC name of 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione (CID 138718431) is 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione.
What is the SMILES notation for 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione?
The canonical SMILES for 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione is CC1CS(=O)(=O)C2(CC=CC2)C(=S)N1.
What is the InChIKey of 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione?
The InChIKey is TVEZYWHKOHTQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-7-6-14(11,12)9(8(13)10-7)4-2-3-5-9/h2-3,7H,4-6H2,1H3,(H,10,13).
What are the key properties of 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione?
8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione has a molecular weight of 231.34 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-2-ene-10-thione is sourced from PubChem (CID 138718431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).