ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate

C17H16F2O2S — CID 50992625

IUPACethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(F)cc1-c1ccccc1F
InChIInChI=1S/C17H16F2O2S/c1-2-21-17(20)9-10-22-16-8-7-12(18)11-14(16)13-5-3-4-6-15(13)19/h3-8,11H,2,9-10H2,1H3
InChIKeyIVGXTTXWJZGSKQ-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.68
Rot. Bonds6

About ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate

ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate (PubChem CID 50992625) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate
PubChem CID50992625
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Nameethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc(F)cc1-c1ccccc1F
InChIInChI=1S/C17H16F2O2S/c1-2-21-17(20)9-10-22-16-8-7-12(18)11-14(16)13-5-3-4-6-15(13)19/h3-8,11H,2,9-10H2,1H3
InChIKeyIVGXTTXWJZGSKQ-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
ethyl 2-[4-fluoro-3-(2-fluorophenyl)phenyl]-2-hydroxyacetate
CID 117471883
2-methylsulfanylethyl 3-(2-fluorophenyl)sulfanylpropanoate
CID 78832599
ethyl 3-(2,5-difluorophenoxy)propanoate
CID 63268646
ethyl 3-anthracen-2-ylsulfanylpropanoate
CID 11659590
ethyl 2-(2,4-difluorophenyl)sulfanyl-2-phenylacetate
CID 103603359
ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 55145519
ethyl 4-[6-(2-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162742586
ethyl 3-[2-(4-chloro-1H-inden-5-yl)phenyl]sulfanylpropanoate
CID 159977485

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate (CID 50992625) is ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate is CCOC(=O)CCSc1ccc(F)cc1-c1ccccc1F.
What is the InChIKey of ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate?
The InChIKey is IVGXTTXWJZGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c1-2-21-17(20)9-10-22-16-8-7-12(18)11-14(16)13-5-3-4-6-15(13)19/h3-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate?
ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate has a molecular weight of 322.38 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-fluoro-2-(2-fluorophenyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 50992625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).