[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate

C17H14F2O3S — CID 123921466

IUPAC[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
SMILESCCSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O
InChIInChI=1S/C17H14F2O3S/c1-3-23-17(21)14-8-11(4-7-16(14)22-10(2)20)13-6-5-12(18)9-15(13)19/h4-9H,3H2,1-2H3
InChIKeyWQAYTUYRGFORDH-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.45
Rot. Bonds4

About [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate

[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate (PubChem CID 123921466) has the molecular formula C17H14F2O3S and a molecular weight of 336.36 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
PubChem CID123921466
Molecular FormulaC17H14F2O3S
Molecular Weight336.36 g/mol
Exact Mass336.06
IUPAC Name[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
SMILESCCSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O
InChIInChI=1S/C17H14F2O3S/c1-3-23-17(21)14-8-11(4-7-16(14)22-10(2)20)13-6-5-12(18)9-15(13)19/h4-9H,3H2,1-2H3
InChIKeyWQAYTUYRGFORDH-UHFFFAOYSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
CID 59487563
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836
ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate
CID 59487670
2-(dipropylamino)ethyl 2-acetyloxy-5-(2,4-difluorophenyl)benzoate;hydrochloride
CID 90419150
5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933
[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate
CID 123935726
2-acetyloxy-5-(2-fluoro-4-methylphenyl)benzoic acid
CID 142686399
[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate
CID 89132993
3-[[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]amino]propyl (Z)-hex-3-enoate
CID 59193242
2-[[5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoyl]sulfanylmethyl]-4-oxopentanoic acid
CID 157205860
[4-(2,4-difluorophenyl)-2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 59193318

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate?
The IUPAC name of [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate (CID 123921466) is [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate.
What is the SMILES notation for [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate?
The canonical SMILES for [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate is CCSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(C)=O.
What is the InChIKey of [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate?
The InChIKey is WQAYTUYRGFORDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2O3S/c1-3-23-17(21)14-8-11(4-7-16(14)22-10(2)20)13-6-5-12(18)9-15(13)19/h4-9H,3H2,1-2H3.
What are the key properties of [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate?
[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate has a molecular weight of 336.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate is sourced from PubChem (CID 123921466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).