ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate

C11H18O4S2 — CID 14451046

IUPACethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate
SMILESCCOC(=O)CC1(CC(=O)OCC)SCCS1
InChIInChI=1S/C11H18O4S2/c1-3-14-9(12)7-11(16-5-6-17-11)8-10(13)15-4-2/h3-8H2,1-2H3
InChIKeyYMFAYXDEYVVOQX-UHFFFAOYSA-N
MW278.39 g/mol
LogP2.07
Rot. Bonds6

About ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate

ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate (PubChem CID 14451046) has the molecular formula C11H18O4S2 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate
PubChem CID14451046
Molecular FormulaC11H18O4S2
Molecular Weight278.39 g/mol
Exact Mass278.06
IUPAC Nameethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate
SMILESCCOC(=O)CC1(CC(=O)OCC)SCCS1
InChIInChI=1S/C11H18O4S2/c1-3-14-9(12)7-11(16-5-6-17-11)8-10(13)15-4-2/h3-8H2,1-2H3
InChIKeyYMFAYXDEYVVOQX-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate?
The IUPAC name of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate (CID 14451046) is ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate is CCOC(=O)CC1(CC(=O)OCC)SCCS1.
What is the InChIKey of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate?
The InChIKey is YMFAYXDEYVVOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S2/c1-3-14-9(12)7-11(16-5-6-17-11)8-10(13)15-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate?
ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate has a molecular weight of 278.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-ethoxy-2-oxoethyl)-1,3-dithiolan-2-yl]acetate is sourced from PubChem (CID 14451046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).