S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate

C21H39F3O5S — CID 162536876

IUPACS-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCOCCOCCOCCOCCC(F)(F)F
InChIInChI=1S/C21H39F3O5S/c1-20(25)30-19-9-7-5-3-2-4-6-8-11-26-13-15-28-17-18-29-16-14-27-12-10-21(22,23)24/h2-19H2,1H3
InChIKeyNWZLTILEOQBQKU-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.41
Rot. Bonds22

About S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate

S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate (PubChem CID 162536876) has the molecular formula C21H39F3O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate.

Molecular Properties

Compound NameS-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate
PubChem CID162536876
Molecular FormulaC21H39F3O5S
Molecular Weight460.60 g/mol
Exact Mass460.25
IUPAC NameS-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCOCCOCCOCCOCCC(F)(F)F
InChIInChI=1S/C21H39F3O5S/c1-20(25)30-19-9-7-5-3-2-4-6-8-11-26-13-15-28-17-18-29-16-14-27-12-10-21(22,23)24/h2-19H2,1H3
InChIKeyNWZLTILEOQBQKU-UHFFFAOYSA-N
XLogP5.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.41
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-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The IUPAC name of S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate (CID 162536876) is S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate.
What is the SMILES notation for S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The canonical SMILES for S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate is CC(=O)SCCCCCCCCCCOCCOCCOCCOCCC(F)(F)F.
What is the InChIKey of S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The InChIKey is NWZLTILEOQBQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F3O5S/c1-20(25)30-19-9-7-5-3-2-4-6-8-11-26-13-15-28-17-18-29-16-14-27-12-10-21(22,23)24/h2-19H2,1H3.
What are the key properties of S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
S-[10-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate has a molecular weight of 460.60 g/mol, XLogP of 5.41, 22 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-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]decyl] ethanethioate is sourced from PubChem (CID 162536876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).