S-(3,4,5-trifluorophenyl) ethanethioate

C8H5F3OS — CID 91657158

IUPACS-(3,4,5-trifluorophenyl) ethanethioate
SMILESCC(=O)Sc1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H5F3OS/c1-4(12)13-5-2-6(9)8(11)7(10)3-5/h2-3H,1H3
InChIKeyUJFOPJARSSBLCN-UHFFFAOYSA-N
MW206.19 g/mol
LogP2.74
Rot. Bonds1

About S-(3,4,5-trifluorophenyl) ethanethioate

S-(3,4,5-trifluorophenyl) ethanethioate (PubChem CID 91657158) has the molecular formula C8H5F3OS and a molecular weight of 206.19 g/mol. Its IUPAC name is S-(3,4,5-trifluorophenyl) ethanethioate.

Molecular Properties

Compound NameS-(3,4,5-trifluorophenyl) ethanethioate
PubChem CID91657158
Molecular FormulaC8H5F3OS
Molecular Weight206.19 g/mol
Exact Mass206.00
IUPAC NameS-(3,4,5-trifluorophenyl) ethanethioate
SMILESCC(=O)Sc1cc(F)c(F)c(F)c1
InChIInChI=1S/C8H5F3OS/c1-4(12)13-5-2-6(9)8(11)7(10)3-5/h2-3H,1H3
InChIKeyUJFOPJARSSBLCN-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(3-chloro-5-fluorophenyl) ethanethioate
CID 91656039
2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid
CID 57255562
S-(4-iodophenyl) ethanethioate
CID 11033177
(E)-3-methyl-4-(3,4,5-trifluorophenyl)but-3-en-2-one
CID 103090935
1-(2,6-dibromo-3,4-difluorophenyl)ethanone
CID 119010401
methane;3,4,5-trifluoro-N-methylbenzamide
CID 162072247
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
CID 71349797
methyl 3-oxo-2-[(3,4,5-trifluorophenyl)methylidene]butanoate
CID 54409186
1-(3-chloro-2,5,6-trifluorophenyl)ethanone
CID 117298061
1-(3,4,6-trifluoro-2-hydroxyphenyl)ethanone
CID 164772496
1-(3,4,5-trifluoro-2-methylphenyl)ethanone
CID 20552321

Frequently Asked Questions

What is the IUPAC name of S-(3,4,5-trifluorophenyl) ethanethioate?
The IUPAC name of S-(3,4,5-trifluorophenyl) ethanethioate (CID 91657158) is S-(3,4,5-trifluorophenyl) ethanethioate.
What is the SMILES notation for S-(3,4,5-trifluorophenyl) ethanethioate?
The canonical SMILES for S-(3,4,5-trifluorophenyl) ethanethioate is CC(=O)Sc1cc(F)c(F)c(F)c1.
What is the InChIKey of S-(3,4,5-trifluorophenyl) ethanethioate?
The InChIKey is UJFOPJARSSBLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3OS/c1-4(12)13-5-2-6(9)8(11)7(10)3-5/h2-3H,1H3.
What are the key properties of S-(3,4,5-trifluorophenyl) ethanethioate?
S-(3,4,5-trifluorophenyl) ethanethioate has a molecular weight of 206.19 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,4,5-trifluorophenyl) ethanethioate is sourced from PubChem (CID 91657158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).