S-[2-(trifluoromethyl)phenyl] ethanethioate

C9H7F3OS — CID 91691902

IUPACS-[2-(trifluoromethyl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccccc1C(F)(F)F
InChIInChI=1S/C9H7F3OS/c1-6(13)14-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3
InChIKeyASPOUDUPCPIORC-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.34
Rot. Bonds1

About S-[2-(trifluoromethyl)phenyl] ethanethioate

S-[2-(trifluoromethyl)phenyl] ethanethioate (PubChem CID 91691902) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is S-[2-(trifluoromethyl)phenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(trifluoromethyl)phenyl] ethanethioate
PubChem CID91691902
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC NameS-[2-(trifluoromethyl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccccc1C(F)(F)F
InChIInChI=1S/C9H7F3OS/c1-6(13)14-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3
InChIKeyASPOUDUPCPIORC-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-(trifluoromethyl)phenyl] ethanethioate?
The IUPAC name of S-[2-(trifluoromethyl)phenyl] ethanethioate (CID 91691902) is S-[2-(trifluoromethyl)phenyl] ethanethioate.
What is the SMILES notation for S-[2-(trifluoromethyl)phenyl] ethanethioate?
The canonical SMILES for S-[2-(trifluoromethyl)phenyl] ethanethioate is CC(=O)Sc1ccccc1C(F)(F)F.
What is the InChIKey of S-[2-(trifluoromethyl)phenyl] ethanethioate?
The InChIKey is ASPOUDUPCPIORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c1-6(13)14-8-5-3-2-4-7(8)9(10,11)12/h2-5H,1H3.
What are the key properties of S-[2-(trifluoromethyl)phenyl] ethanethioate?
S-[2-(trifluoromethyl)phenyl] ethanethioate has a molecular weight of 220.22 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(trifluoromethyl)phenyl] ethanethioate is sourced from PubChem (CID 91691902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).