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

C13H13FO3S — CID 169457732

IUPACmethyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C=CCSC(C)=O)c(F)c1
InChIInChI=1S/C13H13FO3S/c1-9(15)18-7-3-4-10-5-6-11(8-12(10)14)13(16)17-2/h3-6,8H,7H2,1-2H3
InChIKeyWZPCFNSXTYONDB-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.91
Rot. Bonds4

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

methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate (PubChem CID 169457732) has the molecular formula C13H13FO3S and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
PubChem CID169457732
Molecular FormulaC13H13FO3S
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Namemethyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
SMILESCOC(=O)c1ccc(C=CCSC(C)=O)c(F)c1
InChIInChI=1S/C13H13FO3S/c1-9(15)18-7-3-4-10-5-6-11(8-12(10)14)13(16)17-2/h3-6,8H,7H2,1-2H3
InChIKeyWZPCFNSXTYONDB-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
CID 169457731
methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
CID 170480639
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511
methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169457038
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
CID 169457760
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
CID 170478847
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate?
The IUPAC name of methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate (CID 169457732) is methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate.
What is the SMILES notation for methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate?
The canonical SMILES for methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate is COC(=O)c1ccc(C=CCSC(C)=O)c(F)c1.
What is the InChIKey of methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate?
The InChIKey is WZPCFNSXTYONDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3S/c1-9(15)18-7-3-4-10-5-6-11(8-12(10)14)13(16)17-2/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate?
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate has a molecular weight of 268.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate is sourced from PubChem (CID 169457732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).