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

C9H18O4S — CID 77078512

IUPACS-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate
SMILESCOCCOCCOCCSC(C)=O
InChIInChI=1S/C9H18O4S/c1-9(10)14-8-7-13-6-5-12-4-3-11-2/h3-8H2,1-2H3
InChIKeyDTUUOURANKYUBK-UHFFFAOYSA-N
MW222.31 g/mol
LogP0.95
Rot. Bonds9

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

S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate (PubChem CID 77078512) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate
PubChem CID77078512
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC NameS-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate
SMILESCOCCOCCOCCSC(C)=O
InChIInChI=1S/C9H18O4S/c1-9(10)14-8-7-13-6-5-12-4-3-11-2/h3-8H2,1-2H3
InChIKeyDTUUOURANKYUBK-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.95
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-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate (CID 77078512) is S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate is COCCOCCOCCSC(C)=O.
What is the InChIKey of S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate?
The InChIKey is DTUUOURANKYUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-9(10)14-8-7-13-6-5-12-4-3-11-2/h3-8H2,1-2H3.
What are the key properties of S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate?
S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate has a molecular weight of 222.31 g/mol, XLogP of 0.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-methoxyethoxy)ethoxy]ethyl] ethanethioate is sourced from PubChem (CID 77078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).