S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate

C6H9F3O2S — CID 22033232

IUPACS-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate
SMILESCC(=O)SCCOCC(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-5(10)12-3-2-11-4-6(7,8)9/h2-4H2,1H3
InChIKeyPUGUIGCLFUXWLK-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.85
Rot. Bonds4

About S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate

S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate (PubChem CID 22033232) has the molecular formula C6H9F3O2S and a molecular weight of 202.20 g/mol. Its IUPAC name is S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate
PubChem CID22033232
Molecular FormulaC6H9F3O2S
Molecular Weight202.20 g/mol
Exact Mass202.03
IUPAC NameS-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate
SMILESCC(=O)SCCOCC(F)(F)F
InChIInChI=1S/C6H9F3O2S/c1-5(10)12-3-2-11-4-6(7,8)9/h2-4H2,1H3
InChIKeyPUGUIGCLFUXWLK-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate?
The IUPAC name of S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate (CID 22033232) is S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate?
The canonical SMILES for S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate is CC(=O)SCCOCC(F)(F)F.
What is the InChIKey of S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate?
The InChIKey is PUGUIGCLFUXWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2S/c1-5(10)12-3-2-11-4-6(7,8)9/h2-4H2,1H3.
What are the key properties of S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate?
S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate has a molecular weight of 202.20 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2,2,2-trifluoroethoxy)ethyl] ethanethioate is sourced from PubChem (CID 22033232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).