S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate

C13H12F4O2S — CID 170480968

IUPACS-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C13H12F4O2S/c1-9(18)20-7-3-2-4-10-8-11(5-6-12(10)14)19-13(15,16)17/h2,4-6,8H,3,7H2,1H3
InChIKeyZQUHIIZNKDMCOC-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.41
Rot. Bonds5

About S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate

S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate (PubChem CID 170480968) has the molecular formula C13H12F4O2S and a molecular weight of 308.30 g/mol. Its IUPAC name is S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
PubChem CID170480968
Molecular FormulaC13H12F4O2S
Molecular Weight308.30 g/mol
Exact Mass308.05
IUPAC NameS-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C13H12F4O2S/c1-9(18)20-7-3-2-4-10-8-11(5-6-12(10)14)19-13(15,16)17/h2,4-6,8H,3,7H2,1H3
InChIKeyZQUHIIZNKDMCOC-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.41
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'}

Analyze S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480677
methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
CID 170480639
S-[4-[5-amino-2-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481018
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 169464324
3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456007
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
CID 170480685
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate (CID 170480968) is S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
The InChIKey is ZQUHIIZNKDMCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O2S/c1-9(18)20-7-3-2-4-10-8-11(5-6-12(10)14)19-13(15,16)17/h2,4-6,8H,3,7H2,1H3.
What are the key properties of S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate?
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate has a molecular weight of 308.30 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).