S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate

C22H41F3O6S — CID 162536886

IUPACS-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCOCCOCCOCCOCCOCC(F)(F)F
InChIInChI=1S/C22H41F3O6S/c1-21(26)32-19-9-7-5-3-2-4-6-8-10-27-11-12-28-13-14-29-15-16-30-17-18-31-20-22(23,24)25/h2-20H2,1H3
InChIKeyZGCCXLUYWZVESD-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.03
Rot. Bonds24

About S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate

S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate (PubChem CID 162536886) has the molecular formula C22H41F3O6S and a molecular weight of 490.63 g/mol. Its IUPAC name is S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate.

Molecular Properties

Compound NameS-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate
PubChem CID162536886
Molecular FormulaC22H41F3O6S
Molecular Weight490.63 g/mol
Exact Mass490.26
IUPAC NameS-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCOCCOCCOCCOCCOCC(F)(F)F
InChIInChI=1S/C22H41F3O6S/c1-21(26)32-19-9-7-5-3-2-4-6-8-10-27-11-12-28-13-14-29-15-16-30-17-18-31-20-22(23,24)25/h2-20H2,1H3
InChIKeyZGCCXLUYWZVESD-UHFFFAOYSA-N
XLogP5.03
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The IUPAC name of S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate (CID 162536886) is S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate.
What is the SMILES notation for S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The canonical SMILES for S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate is CC(=O)SCCCCCCCCCCOCCOCCOCCOCCOCC(F)(F)F.
What is the InChIKey of S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The InChIKey is ZGCCXLUYWZVESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3O6S/c1-21(26)32-19-9-7-5-3-2-4-6-8-10-27-11-12-28-13-14-29-15-16-30-17-18-31-20-22(23,24)25/h2-20H2,1H3.
What are the key properties of S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate has a molecular weight of 490.63 g/mol, XLogP of 5.03, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[10-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate is sourced from PubChem (CID 162536886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).