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

C13H12F4OS — CID 170480620

IUPACS-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F4OS/c1-9(18)19-5-3-2-4-10-6-11(13(15,16)17)8-12(14)7-10/h2,4,6-8H,3,5H2,1H3
InChIKeyHCIODMKAIAJHFI-UHFFFAOYSA-N
MW292.30 g/mol
LogP4.53
Rot. Bonds4

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

S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate (PubChem CID 170480620) has the molecular formula C13H12F4OS and a molecular weight of 292.30 g/mol. Its IUPAC name is S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
PubChem CID170480620
Molecular FormulaC13H12F4OS
Molecular Weight292.30 g/mol
Exact Mass292.05
IUPAC NameS-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F4OS/c1-9(18)19-5-3-2-4-10-6-11(13(15,16)17)8-12(14)7-10/h2,4,6-8H,3,5H2,1H3
InChIKeyHCIODMKAIAJHFI-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate (CID 170480620) is S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The InChIKey is HCIODMKAIAJHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4OS/c1-9(18)19-5-3-2-4-10-6-11(13(15,16)17)8-12(14)7-10/h2,4,6-8H,3,5H2,1H3.
What are the key properties of S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate has a molecular weight of 292.30 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).