4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one

C11H18O3S2 — CID 14471914

IUPAC4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one
SMILESCOCC(=O)C1(CCC(C)=O)SCCCS1
InChIInChI=1S/C11H18O3S2/c1-9(12)4-5-11(10(13)8-14-2)15-6-3-7-16-11/h3-8H2,1-2H3
InChIKeyUWBMTDAMAQZNOL-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.14
Rot. Bonds6

About 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one

4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one (PubChem CID 14471914) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one
PubChem CID14471914
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Name4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one
SMILESCOCC(=O)C1(CCC(C)=O)SCCCS1
InChIInChI=1S/C11H18O3S2/c1-9(12)4-5-11(10(13)8-14-2)15-6-3-7-16-11/h3-8H2,1-2H3
InChIKeyUWBMTDAMAQZNOL-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one?
The IUPAC name of 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one (CID 14471914) is 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one.
What is the SMILES notation for 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one?
The canonical SMILES for 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one is COCC(=O)C1(CCC(C)=O)SCCCS1.
What is the InChIKey of 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one?
The InChIKey is UWBMTDAMAQZNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-9(12)4-5-11(10(13)8-14-2)15-6-3-7-16-11/h3-8H2,1-2H3.
What are the key properties of 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one?
4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one has a molecular weight of 262.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyacetyl)-1,3-dithian-2-yl]butan-2-one is sourced from PubChem (CID 14471914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).