2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid

C16H12FNO2S — CID 79516140

IUPAC2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid
SMILESN#Cc1c(F)cccc1SC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H12FNO2S/c17-13-7-4-8-14(12(13)10-18)21-15(16(19)20)9-11-5-2-1-3-6-11/h1-8,15H,9H2,(H,19,20)
InChIKeyFVGYDHQJIZNONW-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.49
Rot. Bonds5

About 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid

2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid (PubChem CID 79516140) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid
PubChem CID79516140
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid
SMILESN#Cc1c(F)cccc1SC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H12FNO2S/c17-13-7-4-8-14(12(13)10-18)21-15(16(19)20)9-11-5-2-1-3-6-11/h1-8,15H,9H2,(H,19,20)
InChIKeyFVGYDHQJIZNONW-UHFFFAOYSA-N
XLogP3.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid (CID 79516140) is 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid is N#Cc1c(F)cccc1SC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is FVGYDHQJIZNONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c17-13-7-4-8-14(12(13)10-18)21-15(16(19)20)9-11-5-2-1-3-6-11/h1-8,15H,9H2,(H,19,20).
What are the key properties of 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid?
2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-fluorophenyl)sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 79516140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).