S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate

C12H12F2O2S — CID 170480043

IUPACS-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)c(F)cc1O
InChIInChI=1S/C12H12F2O2S/c1-8(15)17-5-3-2-4-9-6-10(13)11(14)7-12(9)16/h2,4,6-7,16H,3,5H2,1H3
InChIKeySAJVOCGHZNYNDB-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.35
Rot. Bonds4

About S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate

S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate (PubChem CID 170480043) has the molecular formula C12H12F2O2S and a molecular weight of 258.29 g/mol. Its IUPAC name is S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
PubChem CID170480043
Molecular FormulaC12H12F2O2S
Molecular Weight258.29 g/mol
Exact Mass258.05
IUPAC NameS-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cc(F)c(F)cc1O
InChIInChI=1S/C12H12F2O2S/c1-8(15)17-5-3-2-4-9-6-10(13)11(14)7-12(9)16/h2,4,6-7,16H,3,5H2,1H3
InChIKeySAJVOCGHZNYNDB-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
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

S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
CID 170480778
S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
CID 170480685
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
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-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610

Frequently Asked Questions

What is the IUPAC name of S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate (CID 170480043) is S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cc(F)c(F)cc1O.
What is the InChIKey of S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate?
The InChIKey is SAJVOCGHZNYNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2S/c1-8(15)17-5-3-2-4-9-6-10(13)11(14)7-12(9)16/h2,4,6-7,16H,3,5H2,1H3.
What are the key properties of S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate?
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate has a molecular weight of 258.29 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).