2-thiophen-2-yl-1,3-dioxane-4,6-dione

C8H6O4S — CID 67867713

IUPAC2-thiophen-2-yl-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(c2cccs2)O1
InChIInChI=1S/C8H6O4S/c9-6-4-7(10)12-8(11-6)5-2-1-3-13-5/h1-3,8H,4H2
InChIKeyNKCNGTXYMMMGLF-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.24
Rot. Bonds1

About 2-thiophen-2-yl-1,3-dioxane-4,6-dione

2-thiophen-2-yl-1,3-dioxane-4,6-dione (PubChem CID 67867713) has the molecular formula C8H6O4S and a molecular weight of 198.20 g/mol. Its IUPAC name is 2-thiophen-2-yl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-thiophen-2-yl-1,3-dioxane-4,6-dione
PubChem CID67867713
Molecular FormulaC8H6O4S
Molecular Weight198.20 g/mol
Exact Mass198.00
IUPAC Name2-thiophen-2-yl-1,3-dioxane-4,6-dione
SMILESO=C1CC(=O)OC(c2cccs2)O1
InChIInChI=1S/C8H6O4S/c9-6-4-7(10)12-8(11-6)5-2-1-3-13-5/h1-3,8H,4H2
InChIKeyNKCNGTXYMMMGLF-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-1,3-dioxane-4,6-dione?
The IUPAC name of 2-thiophen-2-yl-1,3-dioxane-4,6-dione (CID 67867713) is 2-thiophen-2-yl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-thiophen-2-yl-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-thiophen-2-yl-1,3-dioxane-4,6-dione is O=C1CC(=O)OC(c2cccs2)O1.
What is the InChIKey of 2-thiophen-2-yl-1,3-dioxane-4,6-dione?
The InChIKey is NKCNGTXYMMMGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4S/c9-6-4-7(10)12-8(11-6)5-2-1-3-13-5/h1-3,8H,4H2.
What are the key properties of 2-thiophen-2-yl-1,3-dioxane-4,6-dione?
2-thiophen-2-yl-1,3-dioxane-4,6-dione has a molecular weight of 198.20 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67867713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).