[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate

C12H20O4S2 — CID 59638052

IUPAC[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1CSCC(C)S1
InChIInChI=1S/C12H20O4S2/c1-4-8(2)12(14)15-5-10(13)16-11-7-17-6-9(3)18-11/h8-9,11H,4-7H2,1-3H3
InChIKeyWGSVMVIACVDBRY-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.31
Rot. Bonds5

About [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate

[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate (PubChem CID 59638052) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate
PubChem CID59638052
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OCC(=O)OC1CSCC(C)S1
InChIInChI=1S/C12H20O4S2/c1-4-8(2)12(14)15-5-10(13)16-11-7-17-6-9(3)18-11/h8-9,11H,4-7H2,1-3H3
InChIKeyWGSVMVIACVDBRY-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate (CID 59638052) is [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate is CCC(C)C(=O)OCC(=O)OC1CSCC(C)S1.
What is the InChIKey of [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate?
The InChIKey is WGSVMVIACVDBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-4-8(2)12(14)15-5-10(13)16-11-7-17-6-9(3)18-11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate?
[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate has a molecular weight of 292.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 59638052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).