S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate

C14H14F2O2S — CID 170480685

IUPACS-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(C(C)=O)c(F)cc1F
InChIInChI=1S/C14H14F2O2S/c1-9(17)12-7-11(13(15)8-14(12)16)5-3-4-6-19-10(2)18/h3,5,7-8H,4,6H2,1-2H3
InChIKeyBLPAIOOGGGOUKM-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.85
Rot. Bonds5

About S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate

S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate (PubChem CID 170480685) has the molecular formula C14H14F2O2S and a molecular weight of 284.33 g/mol. Its IUPAC name is S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
PubChem CID170480685
Molecular FormulaC14H14F2O2S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC NameS-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(C(C)=O)c(F)cc1F
InChIInChI=1S/C14H14F2O2S/c1-9(17)12-7-11(13(15)8-14(12)16)5-3-4-6-19-10(2)18/h3,5,7-8H,4,6H2,1-2H3
InChIKeyBLPAIOOGGGOUKM-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.85
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'}

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Related Compounds

5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
CID 170480778
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
CID 170480774
methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
CID 170480639
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480968

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate (CID 170480685) is S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(C(C)=O)c(F)cc1F.
What is the InChIKey of S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate?
The InChIKey is BLPAIOOGGGOUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2O2S/c1-9(17)12-7-11(13(15)8-14(12)16)5-3-4-6-19-10(2)18/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate?
S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate has a molecular weight of 284.33 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).