8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione

C14H14N2O3S — CID 115946109

IUPAC8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCSc1cccc(N2C(=O)NC(=O)C3(CCC3)C2=O)c1
InChIInChI=1S/C14H14N2O3S/c1-20-10-5-2-4-9(8-10)16-12(18)14(6-3-7-14)11(17)15-13(16)19/h2,4-5,8H,3,6-7H2,1H3,(H,15,17,19)
InChIKeyAJTQEUFGKBIPTA-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.16
Rot. Bonds2

About 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione

8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione (PubChem CID 115946109) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione.

Molecular Properties

Compound Name8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
PubChem CID115946109
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
SMILESCSc1cccc(N2C(=O)NC(=O)C3(CCC3)C2=O)c1
InChIInChI=1S/C14H14N2O3S/c1-20-10-5-2-4-9(8-10)16-12(18)14(6-3-7-14)11(17)15-13(16)19/h2,4-5,8H,3,6-7H2,1H3,(H,15,17,19)
InChIKeyAJTQEUFGKBIPTA-UHFFFAOYSA-N
XLogP2.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.16
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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Related Compounds

5,5-dimethyl-1-(3-methylsulfanylphenyl)-1,3-diazinane-2,4,6-trione
CID 112598849
8-(3-chlorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 112598235
8-phenyl-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 112598541
9-(3-chlorophenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115945669
8-(3-bromo-4-methylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115948202
7-(3-ethylphenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 112598589
8-(3-bromo-4-chlorophenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione
CID 115948707
9-(3-bromo-4-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115948201
9-(4-bromo-3-methylphenyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115946332
3-(3-methylsulfanylphenyl)imidazolidine-2,4-dione
CID 11435994
9-(6-methyl-3-pyridinyl)-7,9-diazaspiro[4.5]decane-6,8,10-trione
CID 115948843
7-(2,3-dihydro-1H-inden-5-yl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115946320

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The IUPAC name of 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione (CID 115946109) is 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione.
What is the SMILES notation for 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The canonical SMILES for 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione is CSc1cccc(N2C(=O)NC(=O)C3(CCC3)C2=O)c1.
What is the InChIKey of 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
The InChIKey is AJTQEUFGKBIPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-20-10-5-2-4-9(8-10)16-12(18)14(6-3-7-14)11(17)15-13(16)19/h2,4-5,8H,3,6-7H2,1H3,(H,15,17,19).
What are the key properties of 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione?
8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione has a molecular weight of 290.34 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylsulfanylphenyl)-6,8-diazaspiro[3.5]nonane-5,7,9-trione is sourced from PubChem (CID 115946109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).