ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate

C16H24O5S2 — CID 632283

IUPACethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate
SMILESCCOC(=O)CC1CC2(CC(CC(=O)OCC)C1=O)SCCS2
InChIInChI=1S/C16H24O5S2/c1-3-20-13(17)7-11-9-16(22-5-6-23-16)10-12(15(11)19)8-14(18)21-4-2/h11-12H,3-10H2,1-2H3
InChIKeyGXJIQFBFBOFXJU-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate

ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate (PubChem CID 632283) has the molecular formula C16H24O5S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate
PubChem CID632283
Molecular FormulaC16H24O5S2
Molecular Weight360.50 g/mol
Exact Mass360.11
IUPAC Nameethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate
SMILESCCOC(=O)CC1CC2(CC(CC(=O)OCC)C1=O)SCCS2
InChIInChI=1S/C16H24O5S2/c1-3-20-13(17)7-11-9-16(22-5-6-23-16)10-12(15(11)19)8-14(18)21-4-2/h11-12H,3-10H2,1-2H3
InChIKeyGXJIQFBFBOFXJU-UHFFFAOYSA-N
XLogP2.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
The IUPAC name of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate (CID 632283) is ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
The canonical SMILES for ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate is CCOC(=O)CC1CC2(CC(CC(=O)OCC)C1=O)SCCS2.
What is the InChIKey of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
The InChIKey is GXJIQFBFBOFXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S2/c1-3-20-13(17)7-11-9-16(22-5-6-23-16)10-12(15(11)19)8-14(18)21-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate?
ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate has a molecular weight of 360.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(2-ethoxy-2-oxoethyl)-8-oxo-1,4-dithiaspiro[4.5]decan-9-yl]acetate is sourced from PubChem (CID 632283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).