tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate

C12H22O5S — CID 167520638

IUPACtert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate
SMILESCC(=O)SCCOCCOCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5S/c1-10(13)18-8-7-15-5-6-16-9-11(14)17-12(2,3)4/h5-9H2,1-4H3
InChIKeyYUFCIXJFHRTZKV-UHFFFAOYSA-N
MW278.37 g/mol
LogP1.64
Rot. Bonds8

About tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate

tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate (PubChem CID 167520638) has the molecular formula C12H22O5S and a molecular weight of 278.37 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate
PubChem CID167520638
Molecular FormulaC12H22O5S
Molecular Weight278.37 g/mol
Exact Mass278.12
IUPAC Nametert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate
SMILESCC(=O)SCCOCCOCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5S/c1-10(13)18-8-7-15-5-6-16-9-11(14)17-12(2,3)4/h5-9H2,1-4H3
InChIKeyYUFCIXJFHRTZKV-UHFFFAOYSA-N
XLogP1.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
tert-butyl 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 155606966
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-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]acetate
CID 170899127
tert-butyl 2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]acetate
CID 71514615
S-[2-(2-ethoxyethoxy)ethyl] ethanethioate
CID 10607788
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 170910731
tert-butyl 2-(2-chloroethoxy)acetate
CID 12573419
S-[2-[2-(2-aminoethoxy)ethoxy]ethyl] ethanethioate
CID 118123191
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 102514802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate (CID 167520638) is tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate is CC(=O)SCCOCCOCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate?
The InChIKey is YUFCIXJFHRTZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S/c1-10(13)18-8-7-15-5-6-16-9-11(14)17-12(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate?
tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate has a molecular weight of 278.37 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate is sourced from PubChem (CID 167520638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).