1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate

C12H22O5S — CID 11242914

IUPAC1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate
SMILESCCOC(=O)CC(SCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5S/c1-5-16-10(14)8-9(18-7-6-13)11(15)17-12(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyDDOWSWMYXQGWPX-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.38
Rot. Bonds7

About 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate

1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate (PubChem CID 11242914) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate
PubChem CID11242914
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Name1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate
SMILESCCOC(=O)CC(SCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5S/c1-5-16-10(14)8-9(18-7-6-13)11(15)17-12(2,3)4/h9,13H,5-8H2,1-4H3
InChIKeyDDOWSWMYXQGWPX-UHFFFAOYSA-N
XLogP1.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 4-O-ethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
CID 87146600
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
tert-butyl 2-(5,5-difluoropentylsulfanyl)pentanoate
CID 87340637
tert-butyl 2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 87341099
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
1-O-tert-butyl 4-O-ethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 70429777
tert-butyl 2-(4-fluoroheptylsulfanyl)hexanoate
CID 87340962
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
tert-butyl 2-(4-fluoroheptylsulfanyl)heptanoate
CID 87340534
1-O-tert-butyl 5-O-ethyl 2-[amino(hydroxy)methyl]pentanedioate
CID 87467691

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate (CID 11242914) is 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate is CCOC(=O)CC(SCCO)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate?
The InChIKey is DDOWSWMYXQGWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-5-16-10(14)8-9(18-7-6-13)11(15)17-12(2,3)4/h9,13H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate?
1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate has a molecular weight of 278.37 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate is sourced from PubChem (CID 11242914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).