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

C13H12F4OS — CID 170480610

IUPACS-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C13H12F4OS/c1-9(18)19-7-3-2-4-10-8-11(14)5-6-12(10)13(15,16)17/h2,4-6,8H,3,7H2,1H3
InChIKeyBRYKMCWBDHHTAS-UHFFFAOYSA-N
MW292.30 g/mol
LogP4.53
Rot. Bonds4

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

S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate (PubChem CID 170480610) has the molecular formula C13H12F4OS and a molecular weight of 292.30 g/mol. Its IUPAC name is S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
PubChem CID170480610
Molecular FormulaC13H12F4OS
Molecular Weight292.30 g/mol
Exact Mass292.05
IUPAC NameS-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C13H12F4OS/c1-9(18)19-7-3-2-4-10-8-11(14)5-6-12(10)13(15,16)17/h2,4-6,8H,3,7H2,1H3
InChIKeyBRYKMCWBDHHTAS-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

1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
1,1,1-Trifluoro-3-(3-phenylpropylsulfanyl)propan-2-one
CID 76320271
3-(3,4-Dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76334743
S-benzyl ethanethioate
CID 10920881
1,1,1-Trifluoro-3-[(4-methylphenyl)methylsulfanyl]propan-2-one
CID 76313034
1,1,1-Trifluoro-3-[(3-methylphenyl)methylsulfanyl]propan-2-one
CID 76323913
Benzyl 1H,1H-heptafluorobutyl sulfide
CID 85760819
3-Benzylsulfanyl-1,1,1-trifluoropropan-2-one
CID 13537622
1,1,1-Trifluoro-3-[(2-methylphenyl)methylsulfanyl]propan-2-one
CID 76331145
3,3,4,4,4-Pentafluoro-1-(2-phenylethylsulfanyl)butan-2-one
CID 127048711
S-benzyl 2,2,2-trifluoroethanethioate
CID 10656523
(1Z)-1-(2,2-dimethylpropylidene)-3-(trifluoromethyl)isothiochromene
CID 154712602

Frequently Asked Questions

What is the IUPAC name of S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate (CID 170480610) is S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(F)ccc1C(F)(F)F.
What is the InChIKey of S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The InChIKey is BRYKMCWBDHHTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4OS/c1-9(18)19-7-3-2-4-10-8-11(14)5-6-12(10)13(15,16)17/h2,4-6,8H,3,7H2,1H3.
What are the key properties of S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
S-[4-[5-fluoro-2-(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-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170480610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).