2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid

C8H14O4S — CID 89359351

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid
SMILESCC(C)(C)OC(=O)COCC(=O)S
InChIInChI=1S/C8H14O4S/c1-8(2,3)12-6(9)4-11-5-7(10)13/h4-5H2,1-3H3,(H,10,13)
InChIKeyZQZOBYQYBGLPES-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.80
Rot. Bonds4

About 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid

2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid (PubChem CID 89359351) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid
PubChem CID89359351
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid
SMILESCC(C)(C)OC(=O)COCC(=O)S
InChIInChI=1S/C8H14O4S/c1-8(2,3)12-6(9)4-11-5-7(10)13/h4-5H2,1-3H3,(H,10,13)
InChIKeyZQZOBYQYBGLPES-UHFFFAOYSA-N
XLogP0.80
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[(2-methylpropan-2-yl)oxy]prop-2-enoxy]acetate
CID 130424021
tert-butyl 2-(2,2-dimethylpropoxy)acetate
CID 158641779
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methanedithioic acid
CID 174864442
tert-butyl 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 155606966
tert-butyl 2-(2-oxoethoxy)acetate
CID 170899308
benzene;tert-butyl 2-ethoxyacetate
CID 174357524
tert-butyl 2-(2-chloroethoxy)acetate
CID 12573419
tert-butyl 2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetate
CID 162050928
tert-butyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 126480423
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 129012181
tert-butyl 2-[2-(3,3-dimethylbutoxy)ethoxy]acetate
CID 176640180
tert-butyl 2-(3-hydroxybutoxy)acetate
CID 175472725

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid (CID 89359351) is 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid is CC(C)(C)OC(=O)COCC(=O)S.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid?
The InChIKey is ZQZOBYQYBGLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-8(2,3)12-6(9)4-11-5-7(10)13/h4-5H2,1-3H3,(H,10,13).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid?
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid has a molecular weight of 206.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethanethioic S-acid is sourced from PubChem (CID 89359351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).