[2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate

C14H24O4S2 — CID 59637997

IUPAC[2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CSC(C)C(C)S1
InChIInChI=1S/C14H24O4S2/c1-6-14(4,5)13(16)17-7-11(15)18-12-8-19-9(2)10(3)20-12/h9-10,12H,6-8H2,1-5H3
InChIKeyGHCJKASATQPBLR-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.09
Rot. Bonds5

About [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate

[2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 59637997) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID59637997
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name[2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CSC(C)C(C)S1
InChIInChI=1S/C14H24O4S2/c1-6-14(4,5)13(16)17-7-11(15)18-12-8-19-9(2)10(3)20-12/h9-10,12H,6-8H2,1-5H3
InChIKeyGHCJKASATQPBLR-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 59637997) is [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1CSC(C)C(C)S1.
What is the InChIKey of [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is GHCJKASATQPBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S2/c1-6-14(4,5)13(16)17-7-11(15)18-12-8-19-9(2)10(3)20-12/h9-10,12H,6-8H2,1-5H3.
What are the key properties of [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 320.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5,6-dimethyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59637997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).