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

C13H12F4OS — CID 170480609

IUPACS-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F4OS/c1-9(18)19-7-3-2-4-10-5-6-12(14)11(8-10)13(15,16)17/h2,4-6,8H,3,7H2,1H3
InChIKeyYRYGAXOUQZGBBW-UHFFFAOYSA-N
MW292.30 g/mol
LogP4.53
Rot. Bonds4

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

S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate (PubChem CID 170480609) has the molecular formula C13H12F4OS and a molecular weight of 292.30 g/mol. Its IUPAC name is S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
PubChem CID170480609
Molecular FormulaC13H12F4OS
Molecular Weight292.30 g/mol
Exact Mass292.05
IUPAC NameS-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F4OS/c1-9(18)19-7-3-2-4-10-5-6-12(14)11(8-10)13(15,16)17/h2,4-6,8H,3,7H2,1H3
InChIKeyYRYGAXOUQZGBBW-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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Related Compounds

S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479991
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631
S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480620
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484034
4-(4-bromobut-1-enyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 170497926
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170490954
S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate
CID 170480491
S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481019
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480968
(E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylbut-3-en-1-amine
CID 107290638

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate (CID 170480609) is S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The InChIKey is YRYGAXOUQZGBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4OS/c1-9(18)19-7-3-2-4-10-5-6-12(14)11(8-10)13(15,16)17/h2,4-6,8H,3,7H2,1H3.
What are the key properties of S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
S-[4-[4-fluoro-3-(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-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).