3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione

C13H16O3S — CID 3238386

IUPAC3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2cccs2)C(C)(C)C1=O
InChIInChI=1S/C13H16O3S/c1-12(2)9(8-6-5-7-17-8)16-11(15)13(3,4)10(12)14/h5-7,9H,1-4H3
InChIKeyQKEGOIQMKCUPLZ-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.97
Rot. Bonds1

About 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione

3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione (PubChem CID 3238386) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione
PubChem CID3238386
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione
SMILESCC1(C)C(=O)OC(c2cccs2)C(C)(C)C1=O
InChIInChI=1S/C13H16O3S/c1-12(2)9(8-6-5-7-17-8)16-11(15)13(3,4)10(12)14/h5-7,9H,1-4H3
InChIKeyQKEGOIQMKCUPLZ-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione?
The IUPAC name of 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione (CID 3238386) is 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione.
What is the SMILES notation for 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione?
The canonical SMILES for 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione is CC1(C)C(=O)OC(c2cccs2)C(C)(C)C1=O.
What is the InChIKey of 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione?
The InChIKey is QKEGOIQMKCUPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-12(2)9(8-6-5-7-17-8)16-11(15)13(3,4)10(12)14/h5-7,9H,1-4H3.
What are the key properties of 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione?
3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione has a molecular weight of 252.33 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-6-thiophen-2-yloxane-2,4-dione is sourced from PubChem (CID 3238386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).