S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate

C16H15F3O3S — CID 170481118

IUPACS-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O3S/c1-11(20)23-9-3-2-4-12-5-7-13(8-6-12)14(21)10-15(22)16(17,18)19/h2,4-8H,3,9-10H2,1H3
InChIKeyJJBVGUQXMHYVGP-UHFFFAOYSA-N
MW344.35 g/mol
LogP4.07
Rot. Bonds7

About S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate

S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate (PubChem CID 170481118) has the molecular formula C16H15F3O3S and a molecular weight of 344.35 g/mol. Its IUPAC name is S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate
PubChem CID170481118
Molecular FormulaC16H15F3O3S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC NameS-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O3S/c1-11(20)23-9-3-2-4-12-5-7-13(8-6-12)14(21)10-15(22)16(17,18)19/h2,4-8H,3,9-10H2,1H3
InChIKeyJJBVGUQXMHYVGP-UHFFFAOYSA-N
XLogP4.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
tert-butyl 4-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481035
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]prop-2-enal
CID 169459942
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
S-[4-(4-butylphenyl)but-3-enyl] ethanethioate
CID 170480340
2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
CID 170480704
S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481019
2-[4-(4-acetylsulfanylbut-1-enyl)-2-fluorophenyl]acetic acid
CID 170480631
S-[4-[4-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479991
S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480677

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate (CID 170481118) is S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1.
What is the InChIKey of S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate?
The InChIKey is JJBVGUQXMHYVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O3S/c1-11(20)23-9-3-2-4-12-5-7-13(8-6-12)14(21)10-15(22)16(17,18)19/h2,4-8H,3,9-10H2,1H3.
What are the key properties of S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate?
S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate has a molecular weight of 344.35 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170481118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).