2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one

C12H12O4S — CID 11265236

IUPAC2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CC(=O)c2cccs2)O1
InChIInChI=1S/C12H12O4S/c1-12(2)15-8(7-11(14)16-12)6-9(13)10-4-3-5-17-10/h3-5,7H,6H2,1-2H3
InChIKeyYREGCSRPGFICEG-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.51
Rot. Bonds3

About 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one

2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one (PubChem CID 11265236) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
PubChem CID11265236
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C=C(CC(=O)c2cccs2)O1
InChIInChI=1S/C12H12O4S/c1-12(2)15-8(7-11(14)16-12)6-9(13)10-4-3-5-17-10/h3-5,7H,6H2,1-2H3
InChIKeyYREGCSRPGFICEG-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one (CID 11265236) is 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one is CC1(C)OC(=O)C=C(CC(=O)c2cccs2)O1.
What is the InChIKey of 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one?
The InChIKey is YREGCSRPGFICEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S/c1-12(2)15-8(7-11(14)16-12)6-9(13)10-4-3-5-17-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one?
2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one has a molecular weight of 252.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one is sourced from PubChem (CID 11265236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).