2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione

C11H12O4S — CID 10955679

IUPAC2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2cccs2)C(=O)O1
InChIInChI=1S/C11H12O4S/c1-11(2)14-9(12)8(10(13)15-11)6-7-4-3-5-16-7/h3-5,8H,6H2,1-2H3
InChIKeyVRJKHRRJECUIOS-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.74
Rot. Bonds2

About 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione (PubChem CID 10955679) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione
PubChem CID10955679
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2cccs2)C(=O)O1
InChIInChI=1S/C11H12O4S/c1-11(2)14-9(12)8(10(13)15-11)6-7-4-3-5-16-7/h3-5,8H,6H2,1-2H3
InChIKeyVRJKHRRJECUIOS-UHFFFAOYSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.74
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 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione (CID 10955679) is 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(Cc2cccs2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione?
The InChIKey is VRJKHRRJECUIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-11(2)14-9(12)8(10(13)15-11)6-7-4-3-5-16-7/h3-5,8H,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione has a molecular weight of 240.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(thiophen-2-ylmethyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10955679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).