2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid

C14H19FO2S — CID 114280185

IUPAC2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCCCCCF
InChIInChI=1S/C14H19FO2S/c15-9-5-2-6-10-18-13(14(16)17)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17)
InChIKeyVNUUWATVHVRZIR-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.56
Rot. Bonds9

About 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid

2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid (PubChem CID 114280185) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
PubChem CID114280185
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCCCCCF
InChIInChI=1S/C14H19FO2S/c15-9-5-2-6-10-18-13(14(16)17)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17)
InChIKeyVNUUWATVHVRZIR-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid
CID 65256453
2-(6-fluorohexylsulfanyl)-4-methylpentanoic acid
CID 87341359
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-[2-(1-oxo-1,3-diphenylpropan-2-yl)sulfanylethylsulfanyl]-1,3-diphenylpropan-1-one
CID 175703291
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
3-phenyl-2-pyridin-4-ylsulfanylpropanoic acid
CID 60794909

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid (CID 114280185) is 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCCCCCF.
What is the InChIKey of 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is VNUUWATVHVRZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c15-9-5-2-6-10-18-13(14(16)17)11-12-7-3-1-4-8-12/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,16,17).
What are the key properties of 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid?
2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 114280185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).