S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate

C13H24O5S — CID 19901088

IUPACS-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOCCOCCOC1CCCCO1
InChIInChI=1S/C13H24O5S/c1-12(14)19-11-10-16-7-6-15-8-9-18-13-4-2-3-5-17-13/h13H,2-11H2,1H3
InChIKeyXHAKFPYCBGNPKR-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.84
Rot. Bonds10

About S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate

S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate (PubChem CID 19901088) has the molecular formula C13H24O5S and a molecular weight of 292.40 g/mol. Its IUPAC name is S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate
PubChem CID19901088
Molecular FormulaC13H24O5S
Molecular Weight292.40 g/mol
Exact Mass292.13
IUPAC NameS-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOCCOCCOC1CCCCO1
InChIInChI=1S/C13H24O5S/c1-12(14)19-11-10-16-7-6-15-8-9-18-13-4-2-3-5-17-13/h13H,2-11H2,1H3
InChIKeyXHAKFPYCBGNPKR-UHFFFAOYSA-N
XLogP1.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate (CID 19901088) is S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate is CC(=O)SCCOCCOCCOC1CCCCO1.
What is the InChIKey of S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate?
The InChIKey is XHAKFPYCBGNPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5S/c1-12(14)19-11-10-16-7-6-15-8-9-18-13-4-2-3-5-17-13/h13H,2-11H2,1H3.
What are the key properties of S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate?
S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate has a molecular weight of 292.40 g/mol, XLogP of 1.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] ethanethioate is sourced from PubChem (CID 19901088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).