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

C23H43F3O6S — CID 162536883

IUPACS-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCOCCOCCOCCOCCOCCC(F)(F)F
InChIInChI=1S/C23H43F3O6S/c1-22(27)33-21-9-7-5-3-2-4-6-8-11-28-13-15-30-17-19-32-20-18-31-16-14-29-12-10-23(24,25)26/h2-21H2,1H3
InChIKeyKDYLJEMDFNPLST-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.42
Rot. Bonds25

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

S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate (PubChem CID 162536883) has the molecular formula C23H43F3O6S and a molecular weight of 504.65 g/mol. Its IUPAC name is S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate.

Molecular Properties

Compound NameS-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate
PubChem CID162536883
Molecular FormulaC23H43F3O6S
Molecular Weight504.65 g/mol
Exact Mass504.27
IUPAC NameS-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCCOCCOCCOCCOCCOCCC(F)(F)F
InChIInChI=1S/C23H43F3O6S/c1-22(27)33-21-9-7-5-3-2-4-6-8-11-28-13-15-30-17-19-32-20-18-31-16-14-29-12-10-23(24,25)26/h2-21H2,1H3
InChIKeyKDYLJEMDFNPLST-UHFFFAOYSA-N
XLogP5.42
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.42
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-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The IUPAC name of S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate (CID 162536883) is S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate.
What is the SMILES notation for S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The canonical SMILES for S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate is CC(=O)SCCCCCCCCCCOCCOCCOCCOCCOCCC(F)(F)F.
What is the InChIKey of S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
The InChIKey is KDYLJEMDFNPLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43F3O6S/c1-22(27)33-21-9-7-5-3-2-4-6-8-11-28-13-15-30-17-19-32-20-18-31-16-14-29-12-10-23(24,25)26/h2-21H2,1H3.
What are the key properties of S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate?
S-[10-[2-[2-[2-[2-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate has a molecular weight of 504.65 g/mol, XLogP of 5.42, 25 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-(3,3,3-trifluoropropoxy)ethoxy]ethoxy]ethoxy]ethoxy]decyl] ethanethioate is sourced from PubChem (CID 162536883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).