S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate

C12H12BrFOS — CID 170481169

IUPACS-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFOS/c1-9(15)16-7-3-2-4-10-8-11(14)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3
InChIKeyIYOJICBZIXDIIH-UHFFFAOYSA-N
MW303.20 g/mol
LogP4.27
Rot. Bonds4

About S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate

S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate (PubChem CID 170481169) has the molecular formula C12H12BrFOS and a molecular weight of 303.20 g/mol. Its IUPAC name is S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
PubChem CID170481169
Molecular FormulaC12H12BrFOS
Molecular Weight303.20 g/mol
Exact Mass301.98
IUPAC NameS-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFOS/c1-9(15)16-7-3-2-4-10-8-11(14)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3
InChIKeyIYOJICBZIXDIIH-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 54.27
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-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
CID 170481167
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610
S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
CID 170481160
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
CID 170480774
S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
CID 170480685
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169458251

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate (CID 170481169) is S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(F)ccc1Br.
What is the InChIKey of S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate?
The InChIKey is IYOJICBZIXDIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFOS/c1-9(15)16-7-3-2-4-10-8-11(14)5-6-12(10)13/h2,4-6,8H,3,7H2,1H3.
What are the key properties of S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate?
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate has a molecular weight of 303.20 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170481169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).