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

C20H23FO3S — CID 91356751

IUPAC2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(CCCO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C20H23FO3S/c21-18-9-7-16(8-10-18)11-13-25-19(20(23)24)14-17-5-3-15(4-6-17)2-1-12-22/h3-10,19,22H,1-2,11-14H2,(H,23,24)
InChIKeyFLYFVQFRCRTEFZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.72
Rot. Bonds10

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

2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid (PubChem CID 91356751) has the molecular formula C20H23FO3S and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid
PubChem CID91356751
Molecular FormulaC20H23FO3S
Molecular Weight362.47 g/mol
Exact Mass362.14
IUPAC Name2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(CCCO)cc1)SCCc1ccc(F)cc1
InChIInChI=1S/C20H23FO3S/c21-18-9-7-16(8-10-18)11-13-25-19(20(23)24)14-17-5-3-15(4-6-17)2-1-12-22/h3-10,19,22H,1-2,11-14H2,(H,23,24)
InChIKeyFLYFVQFRCRTEFZ-UHFFFAOYSA-N
XLogP3.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
2,2'-Sulfanediylbis(phenylacetic acid)
CID 269264
(R)-2-Benzoylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9928934
3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
(R)-3-Biphenyl-4-yl-2-mercapto-propionic acid
CID 9816592
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
CID 9868007
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
3-(4''-Phenethylsulfanylmethyl-biphenyl-2-yl)-propionic acid
CID 44320373
(2R)-3-(4-fluorophenyl)-2-[(2S)-thiiran-2-yl]propanoic acid
CID 145974566
3-[2-Fluoro-4-[2-[3-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 66562388
2-Benzylsulfanyl-3-(3,4-dimethylphenyl)propanoic acid
CID 4881975

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid (CID 91356751) is 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid is O=C(O)C(Cc1ccc(CCCO)cc1)SCCc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid?
The InChIKey is FLYFVQFRCRTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3S/c21-18-9-7-16(8-10-18)11-13-25-19(20(23)24)14-17-5-3-15(4-6-17)2-1-12-22/h3-10,19,22H,1-2,11-14H2,(H,23,24).
What are the key properties of 2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid?
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-(3-hydroxypropyl)phenyl]propanoic acid has a molecular weight of 362.47 g/mol, XLogP of 3.72, 10 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-(3-hydroxypropyl)phenyl]propanoic acid is sourced from PubChem (CID 91356751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).