S-[2-(trifluoromethoxy)phenyl] ethanethioate

C9H7F3O2S — CID 125471117

IUPACS-[2-(trifluoromethoxy)phenyl] ethanethioate
SMILESCC(=O)Sc1ccccc1OC(F)(F)F
InChIInChI=1S/C9H7F3O2S/c1-6(13)15-8-5-3-2-4-7(8)14-9(10,11)12/h2-5H,1H3
InChIKeySMXWAYIZTMWHIQ-UHFFFAOYSA-N
MW236.21 g/mol
LogP3.22
Rot. Bonds2

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

S-[2-(trifluoromethoxy)phenyl] ethanethioate (PubChem CID 125471117) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is S-[2-(trifluoromethoxy)phenyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(trifluoromethoxy)phenyl] ethanethioate
PubChem CID125471117
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC NameS-[2-(trifluoromethoxy)phenyl] ethanethioate
SMILESCC(=O)Sc1ccccc1OC(F)(F)F
InChIInChI=1S/C9H7F3O2S/c1-6(13)15-8-5-3-2-4-7(8)14-9(10,11)12/h2-5H,1H3
InChIKeySMXWAYIZTMWHIQ-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(disulfanyl)-2-(trifluoromethoxy)benzene
CID 123879535
2-chloro-N,N-dimethyl-2-[2-(trifluoromethoxy)phenyl]acetamide
CID 62225529
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
2-methoxy-3,3-dimethyl-1-[2-(trifluoromethoxy)phenyl]butan-1-one
CID 116709655
1-[2-[2-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 16768650
(2S)-2-[2-(trifluoromethoxy)phenoxy]propanoic acid
CID 103338212
S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
CID 169457765
1-bromo-1-[2-fluoro-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615787
2-methyl-3-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 81008606
methyl 2-amino-2-[2-(trifluoromethoxy)phenyl]acetate
CID 60795431
2-methylsulfanyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 43034362
1-[2-methylsulfanyl-6-(trifluoromethoxy)phenyl]propan-1-one
CID 166640859

Frequently Asked Questions

What is the IUPAC name of S-[2-(trifluoromethoxy)phenyl] ethanethioate?
The IUPAC name of S-[2-(trifluoromethoxy)phenyl] ethanethioate (CID 125471117) is S-[2-(trifluoromethoxy)phenyl] ethanethioate.
What is the SMILES notation for S-[2-(trifluoromethoxy)phenyl] ethanethioate?
The canonical SMILES for S-[2-(trifluoromethoxy)phenyl] ethanethioate is CC(=O)Sc1ccccc1OC(F)(F)F.
What is the InChIKey of S-[2-(trifluoromethoxy)phenyl] ethanethioate?
The InChIKey is SMXWAYIZTMWHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c1-6(13)15-8-5-3-2-4-7(8)14-9(10,11)12/h2-5H,1H3.
What are the key properties of S-[2-(trifluoromethoxy)phenyl] ethanethioate?
S-[2-(trifluoromethoxy)phenyl] ethanethioate has a molecular weight of 236.21 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(trifluoromethoxy)phenyl] ethanethioate is sourced from PubChem (CID 125471117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).