S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate

C12H22O5S2 — CID 132596097

IUPACS-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOCCOCCOCCSC(C)=O
InChIInChI=1S/C12H22O5S2/c1-11(13)18-9-7-16-5-3-15-4-6-17-8-10-19-12(2)14/h3-10H2,1-2H3
InChIKeyWAUWWFNDPZYKGN-UHFFFAOYSA-N
MW310.44 g/mol
LogP1.60
Rot. Bonds12

About S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate

S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate (PubChem CID 132596097) has the molecular formula C12H22O5S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
PubChem CID132596097
Molecular FormulaC12H22O5S2
Molecular Weight310.44 g/mol
Exact Mass310.09
IUPAC NameS-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOCCOCCOCCSC(C)=O
InChIInChI=1S/C12H22O5S2/c1-11(13)18-9-7-16-5-3-15-4-6-17-8-10-19-12(2)14/h3-10H2,1-2H3
InChIKeyWAUWWFNDPZYKGN-UHFFFAOYSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethoxyethoxy)ethyl] ethanethioate
CID 10607788
S-[2-[2-(2-aminoethoxy)ethoxy]ethyl] ethanethioate
CID 118123191
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 100910542
S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691
tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate
CID 167520638
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 102565383
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 100910541
S-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 2-methylprop-2-enethioate
CID 59511005
S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate
CID 167662693
S-(2-nitrooxyethyl) ethanethioate
CID 10654595
methyl 2-[2-(11-acetylsulfanylundecoxy)ethoxy]acetate
CID 59422683
S-[2-(dimethylcarbamoyloxy)ethyl] ethanethioate
CID 118520562

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate (CID 132596097) is S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate is CC(=O)SCCOCCOCCOCCSC(C)=O.
What is the InChIKey of S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate?
The InChIKey is WAUWWFNDPZYKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S2/c1-11(13)18-9-7-16-5-3-15-4-6-17-8-10-19-12(2)14/h3-10H2,1-2H3.
What are the key properties of S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate?
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate has a molecular weight of 310.44 g/mol, XLogP of 1.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate is sourced from PubChem (CID 132596097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).