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

C13H22O4S2 — CID 59638006

IUPAC[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CSCC(C)S1
InChIInChI=1S/C13H22O4S2/c1-5-13(3,4)12(15)16-6-10(14)17-11-8-18-7-9(2)19-11/h9,11H,5-8H2,1-4H3
InChIKeyNBIQMVAXVBLANI-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.70
Rot. Bonds5

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

[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 59638006) has the molecular formula C13H22O4S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID59638006
Molecular FormulaC13H22O4S2
Molecular Weight306.45 g/mol
Exact Mass306.10
IUPAC Name[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CSCC(C)S1
InChIInChI=1S/C13H22O4S2/c1-5-13(3,4)12(15)16-6-10(14)17-11-8-18-7-9(2)19-11/h9,11H,5-8H2,1-4H3
InChIKeyNBIQMVAXVBLANI-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.70
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] 2,2-dimethylbutanoate?
The IUPAC name of [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 59638006) is [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1CSCC(C)S1.
What is the InChIKey of [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is NBIQMVAXVBLANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S2/c1-5-13(3,4)12(15)16-6-10(14)17-11-8-18-7-9(2)19-11/h9,11H,5-8H2,1-4H3.
What are the key properties of [2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[(6-methyl-1,4-dithian-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 306.45 g/mol, XLogP of 2.70, 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] 2,2-dimethylbutanoate is sourced from PubChem (CID 59638006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).