S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate

C22H41F3O5S — CID 162536880

IUPACS-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCOCCOCCOCCOCCCC(F)(F)F
InChIInChI=1S/C22H41F3O5S/c1-21(26)31-20-9-7-5-3-2-4-6-8-12-27-14-16-29-18-19-30-17-15-28-13-10-11-22(23,24)25/h2-20H2,1H3
InChIKeyFUROZCXAEZNBRM-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.80
Rot. Bonds23

About S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate

S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate (PubChem CID 162536880) has the molecular formula C22H41F3O5S and a molecular weight of 474.63 g/mol. Its IUPAC name is S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate.

Molecular Properties

Compound NameS-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate
PubChem CID162536880
Molecular FormulaC22H41F3O5S
Molecular Weight474.63 g/mol
Exact Mass474.26
IUPAC NameS-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCOCCOCCOCCOCCCC(F)(F)F
InChIInChI=1S/C22H41F3O5S/c1-21(26)31-20-9-7-5-3-2-4-6-8-12-27-14-16-29-18-19-30-17-15-28-13-10-11-22(23,24)25/h2-20H2,1H3
InChIKeyFUROZCXAEZNBRM-UHFFFAOYSA-N
XLogP5.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.80
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-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The IUPAC name of S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate (CID 162536880) is S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate.
What is the SMILES notation for S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The canonical SMILES for S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate is CC(=O)SCCCCCCCCCCOCCOCCOCCOCCCC(F)(F)F.
What is the InChIKey of S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The InChIKey is FUROZCXAEZNBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41F3O5S/c1-21(26)31-20-9-7-5-3-2-4-6-8-12-27-14-16-29-18-19-30-17-15-28-13-10-11-22(23,24)25/h2-20H2,1H3.
What are the key properties of S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate has a molecular weight of 474.63 g/mol, XLogP of 5.80, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[10-[2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate is sourced from PubChem (CID 162536880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).