methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate

C14H15FO3S — CID 170480639

IUPACmethyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(C=CCCSC(C)=O)c1
InChIInChI=1S/C14H15FO3S/c1-10(16)19-8-4-3-5-11-9-12(14(17)18-2)6-7-13(11)15/h3,5-7,9H,4,8H2,1-2H3
InChIKeyRZOGLEJJTWCAFT-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.30
Rot. Bonds5

About methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate

methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate (PubChem CID 170480639) has the molecular formula C14H15FO3S and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
PubChem CID170480639
Molecular FormulaC14H15FO3S
Molecular Weight282.34 g/mol
Exact Mass282.07
IUPAC Namemethyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(C=CCCSC(C)=O)c1
InChIInChI=1S/C14H15FO3S/c1-10(16)19-8-4-3-5-11-9-12(14(17)18-2)6-7-13(11)15/h3,5-7,9H,4,8H2,1-2H3
InChIKeyRZOGLEJJTWCAFT-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
CID 169457731
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
CID 170478847
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480968
S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170480650
S-[4-(4,5-difluoro-2-hydroxyphenyl)but-3-enyl] ethanethioate
CID 170480043
S-[4-(5-acetyl-2,4-difluorophenyl)but-3-enyl] ethanethioate
CID 170480685
methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate
CID 170479944
5-(4-acetylsulfanylbut-1-enyl)-2,4-difluorobenzoic acid
CID 170481239
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate?
The IUPAC name of methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate (CID 170480639) is methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate.
What is the SMILES notation for methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate?
The canonical SMILES for methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate is COC(=O)c1ccc(F)c(C=CCCSC(C)=O)c1.
What is the InChIKey of methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate?
The InChIKey is RZOGLEJJTWCAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3S/c1-10(16)19-8-4-3-5-11-9-12(14(17)18-2)6-7-13(11)15/h3,5-7,9H,4,8H2,1-2H3.
What are the key properties of methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate?
methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate has a molecular weight of 282.34 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate is sourced from PubChem (CID 170480639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).