1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione

C9H12N2O5S — CID 112598032

IUPAC1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(C2CCCS(=O)(=O)C2)C(=O)N1
InChIInChI=1S/C9H12N2O5S/c12-7-4-8(13)11(9(14)10-7)6-2-1-3-17(15,16)5-6/h6H,1-5H2,(H,10,12,14)
InChIKeyAEKDACAMFIJBRQ-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.97
Rot. Bonds1

About 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione

1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 112598032) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione
PubChem CID112598032
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(C2CCCS(=O)(=O)C2)C(=O)N1
InChIInChI=1S/C9H12N2O5S/c12-7-4-8(13)11(9(14)10-7)6-2-1-3-17(15,16)5-6/h6H,1-5H2,(H,10,12,14)
InChIKeyAEKDACAMFIJBRQ-UHFFFAOYSA-N
XLogP-0.97
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-dioxothian-3-yl)imidazolidine-2,4-dione
CID 103936410
1-(1,1-dioxothiolan-3-yl)imidazolidine-2,4,5-trione
CID 43131900
3-[(3R)-1,1-dioxothiolan-3-yl]imidazolidine-2,4-dione
CID 51721408
1-(3,3-dimethylcyclohexyl)-1,3-diazinane-2,4,6-trione
CID 112598129
1-(1,1-dioxothian-3-yl)piperazine-2,5-dione
CID 64956222
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,3-diazinane-2,4,6-trione
CID 112598149
1-(1,1-dioxothian-3-yl)-3-methylpyrrole-2,5-dione
CID 63921778
4-(1,1-dioxothian-3-yl)-6,6-dimethyl-1,4-diazepan-5-one
CID 115100525
1-(1,1-dioxothian-3-yl)-3-ethylpiperazine-2,5-dione
CID 64971573
3-(1,1-dioxothian-3-yl)-2-propan-2-ylimidazolidin-4-one
CID 83257943
9-(1,1-dioxothiolan-3-yl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64957014
1-(1,1-dioxothian-3-yl)-3-propylpiperazine-2,5-dione
CID 64971666

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione (CID 112598032) is 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(C2CCCS(=O)(=O)C2)C(=O)N1.
What is the InChIKey of 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is AEKDACAMFIJBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c12-7-4-8(13)11(9(14)10-7)6-2-1-3-17(15,16)5-6/h6H,1-5H2,(H,10,12,14).
What are the key properties of 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione?
1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 260.27 g/mol, XLogP of -0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-3-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112598032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).