3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid

C12H10F2O3S — CID 169457760

IUPAC3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
SMILESCC(=O)SCC=Cc1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C12H10F2O3S/c1-7(15)18-6-2-3-8-4-5-9(13)10(11(8)14)12(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyMMRBZGFRPWOGDH-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.96
Rot. Bonds4

About 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid

3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid (PubChem CID 169457760) has the molecular formula C12H10F2O3S and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
PubChem CID169457760
Molecular FormulaC12H10F2O3S
Molecular Weight272.27 g/mol
Exact Mass272.03
IUPAC Name3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
SMILESCC(=O)SCC=Cc1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C12H10F2O3S/c1-7(15)18-6-2-3-8-4-5-9(13)10(11(8)14)12(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKeyMMRBZGFRPWOGDH-UHFFFAOYSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
CID 169457720
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457191

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid?
The IUPAC name of 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid (CID 169457760) is 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid?
The canonical SMILES for 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid is CC(=O)SCC=Cc1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid?
The InChIKey is MMRBZGFRPWOGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3S/c1-7(15)18-6-2-3-8-4-5-9(13)10(11(8)14)12(16)17/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid?
3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid has a molecular weight of 272.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid is sourced from PubChem (CID 169457760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).