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

C13H13FO3S — CID 169457731

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

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

methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate (PubChem CID 169457731) has the molecular formula C13H13FO3S and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
PubChem CID169457731
Molecular FormulaC13H13FO3S
Molecular Weight268.31 g/mol
Exact Mass268.06
IUPAC Namemethyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(C=CCSC(C)=O)c1
InChIInChI=1S/C13H13FO3S/c1-9(15)18-7-3-4-10-8-11(13(16)17-2)5-6-12(10)14/h3-6,8H,7H2,1-2H3
InChIKeyJCNCKKSTKWHMKD-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 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
CID 170480639
methyl 4-fluoro-3-(4-sulfanylbut-1-enyl)benzoate
CID 170478847
2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
CID 169457720
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169457038
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate?
The IUPAC name of methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate (CID 169457731) is methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate.
What is the SMILES notation for methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate?
The canonical SMILES for methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate is COC(=O)c1ccc(F)c(C=CCSC(C)=O)c1.
What is the InChIKey of methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate?
The InChIKey is JCNCKKSTKWHMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO3S/c1-9(15)18-7-3-4-10-8-11(13(16)17-2)5-6-12(10)14/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate?
methyl 3-(3-acetylsulfanylprop-1-enyl)-4-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 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate is sourced from PubChem (CID 169457731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).