S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate

C19H38O5S — CID 3522272

IUPACS-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCCOCCOCCOCCO
InChIInChI=1S/C19H38O5S/c1-19(21)25-18-10-8-6-4-2-3-5-7-9-12-22-14-16-24-17-15-23-13-11-20/h20H,2-18H2,1H3
InChIKeyYDADHEIFTCDFFX-UHFFFAOYSA-N
MW378.58 g/mol
LogP3.82
Rot. Bonds20

About S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate

S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate (PubChem CID 3522272) has the molecular formula C19H38O5S and a molecular weight of 378.58 g/mol. Its IUPAC name is S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate.

Molecular Properties

Compound NameS-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate
PubChem CID3522272
Molecular FormulaC19H38O5S
Molecular Weight378.58 g/mol
Exact Mass378.24
IUPAC NameS-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCCOCCOCCOCCO
InChIInChI=1S/C19H38O5S/c1-19(21)25-18-10-8-6-4-2-3-5-7-9-12-22-14-16-24-17-15-23-13-11-20/h20H,2-18H2,1H3
InChIKeyYDADHEIFTCDFFX-UHFFFAOYSA-N
XLogP3.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
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-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate?
The IUPAC name of S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate (CID 3522272) is S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate.
What is the SMILES notation for S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate?
The canonical SMILES for S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate is CC(=O)SCCCCCCCCCCCOCCOCCOCCO.
What is the InChIKey of S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate?
The InChIKey is YDADHEIFTCDFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O5S/c1-19(21)25-18-10-8-6-4-2-3-5-7-9-12-22-14-16-24-17-15-23-13-11-20/h20H,2-18H2,1H3.
What are the key properties of S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate?
S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate has a molecular weight of 378.58 g/mol, XLogP of 3.82, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[11-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]undecyl] ethanethioate is sourced from PubChem (CID 3522272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).