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

C11H20O4S — CID 19901029

IUPACS-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOCCOC1CCCCO1
InChIInChI=1S/C11H20O4S/c1-10(12)16-9-8-13-6-7-15-11-4-2-3-5-14-11/h11H,2-9H2,1H3
InChIKeyZGYMMIFBJYWHIO-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.83
Rot. Bonds7

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

S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate (PubChem CID 19901029) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate
PubChem CID19901029
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC NameS-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate
SMILESCC(=O)SCCOCCOC1CCCCO1
InChIInChI=1S/C11H20O4S/c1-10(12)16-9-8-13-6-7-15-11-4-2-3-5-14-11/h11H,2-9H2,1H3
InChIKeyZGYMMIFBJYWHIO-UHFFFAOYSA-N
XLogP1.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate (CID 19901029) is S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate is CC(=O)SCCOCCOC1CCCCO1.
What is the InChIKey of S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate?
The InChIKey is ZGYMMIFBJYWHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-10(12)16-9-8-13-6-7-15-11-4-2-3-5-14-11/h11H,2-9H2,1H3.
What are the key properties of S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate?
S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate has a molecular weight of 248.34 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(oxan-2-yloxy)ethoxy]ethyl] ethanethioate is sourced from PubChem (CID 19901029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).