S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate

C10H9F3OS — CID 86089201

IUPACS-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-7(14)15-6-8-2-4-9(5-3-8)10(11,12)13/h2-5H,6H2,1H3
InChIKeyFZQGAAPWGZKBSM-UHFFFAOYSA-N
MW234.24 g/mol
LogP3.49
Rot. Bonds2

About S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate

S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate (PubChem CID 86089201) has the molecular formula C10H9F3OS and a molecular weight of 234.24 g/mol. Its IUPAC name is S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate
PubChem CID86089201
Molecular FormulaC10H9F3OS
Molecular Weight234.24 g/mol
Exact Mass234.03
IUPAC NameS-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3OS/c1-7(14)15-6-8-2-4-9(5-3-8)10(11,12)13/h2-5H,6H2,1H3
InChIKeyFZQGAAPWGZKBSM-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 53.49
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-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate?
The IUPAC name of S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate (CID 86089201) is S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate?
The InChIKey is FZQGAAPWGZKBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS/c1-7(14)15-6-8-2-4-9(5-3-8)10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate?
S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate has a molecular weight of 234.24 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(trifluoromethyl)phenyl]methyl] ethanethioate is sourced from PubChem (CID 86089201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).