6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one

C5H8N2O4S — CID 43828220

IUPAC6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one
SMILESO=C1NOC2CS(=O)(=O)CC2N1
InChIInChI=1S/C5H8N2O4S/c8-5-6-3-1-12(9,10)2-4(3)11-7-5/h3-4H,1-2H2,(H2,6,7,8)
InChIKeyZLLPONJETMAZQD-UHFFFAOYSA-N
MW192.20 g/mol
LogP-1.60
Rot. Bonds

About 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one

6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one (PubChem CID 43828220) has the molecular formula C5H8N2O4S and a molecular weight of 192.20 g/mol. Its IUPAC name is 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one.

Molecular Properties

Compound Name6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one
PubChem CID43828220
Molecular FormulaC5H8N2O4S
Molecular Weight192.20 g/mol
Exact Mass192.02
IUPAC Name6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one
SMILESO=C1NOC2CS(=O)(=O)CC2N1
InChIInChI=1S/C5H8N2O4S/c8-5-6-3-1-12(9,10)2-4(3)11-7-5/h3-4H,1-2H2,(H2,6,7,8)
InChIKeyZLLPONJETMAZQD-UHFFFAOYSA-N
XLogP-1.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one?
The IUPAC name of 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one (CID 43828220) is 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one.
What is the SMILES notation for 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one?
The canonical SMILES for 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one is O=C1NOC2CS(=O)(=O)CC2N1.
What is the InChIKey of 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one?
The InChIKey is ZLLPONJETMAZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O4S/c8-5-6-3-1-12(9,10)2-4(3)11-7-5/h3-4H,1-2H2,(H2,6,7,8).
What are the key properties of 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one?
6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one has a molecular weight of 192.20 g/mol, XLogP of -1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dioxo-4a,5,7,7a-tetrahydro-4H-thieno[3,4-e][1,2,4]oxadiazin-3-one is sourced from PubChem (CID 43828220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).