2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid

C19H21FO3S — CID 91258174

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(CCO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C19H21FO3S/c20-17-7-5-15(6-8-17)10-12-24-18(19(22)23)13-16-3-1-14(2-4-16)9-11-21/h1-8,18,21H,9-13H2,(H,22,23)
InChIKeyDTLRAJQEOPVRFF-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.33
Rot. Bonds9

About 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid (PubChem CID 91258174) has the molecular formula C19H21FO3S and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
PubChem CID91258174
Molecular FormulaC19H21FO3S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(CCO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C19H21FO3S/c20-17-7-5-15(6-8-17)10-12-24-18(19(22)23)13-16-3-1-14(2-4-16)9-11-21/h1-8,18,21H,9-13H2,(H,22,23)
InChIKeyDTLRAJQEOPVRFF-UHFFFAOYSA-N
XLogP3.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
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3-(4''-Phenethylsulfanylmethyl-biphenyl-2-yl)-propionic acid
CID 44320373
2-Benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid
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6-(5-Carboxy-5-phenyl-hexylsulfanyl)-2-methyl-2-phenyl-hexanoic acid
CID 10297170
2-[3-Fluoro-4-(3-methylsulfanylphenyl)phenyl]propanoic acid
CID 150079419
(6R)-6,8-bis(benzylthio)octanoic acid
CID 76956685
SK&F S-106203
CID 3035514
Benzeneacetic acid, 4-(1,3-dithian-2-yl)-
CID 206207
2-Ethylthio-2,2-diphenylacetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid (CID 91258174) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid is O=C(O)C(Cc1ccc(CCO)cc1)SCCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid?
The InChIKey is DTLRAJQEOPVRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FO3S/c20-17-7-5-15(6-8-17)10-12-24-18(19(22)23)13-16-3-1-14(2-4-16)9-11-21/h1-8,18,21H,9-13H2,(H,22,23).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(2-hydroxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 91258174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).