2-(4-phenylsulfanylphenyl)propanoic acid

C15H14O2S — CID 67801946

IUPAC2-(4-phenylsulfanylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c1-11(15(16)17)12-7-9-14(10-8-12)18-13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
InChIKeyIKYKUJOZTADZIB-UHFFFAOYSA-N
MW258.34 g/mol
LogP4.03
Rot. Bonds4

About 2-(4-phenylsulfanylphenyl)propanoic acid

2-(4-phenylsulfanylphenyl)propanoic acid (PubChem CID 67801946) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(4-phenylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-phenylsulfanylphenyl)propanoic acid
PubChem CID67801946
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name2-(4-phenylsulfanylphenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c1-11(15(16)17)12-7-9-14(10-8-12)18-13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
InChIKeyIKYKUJOZTADZIB-UHFFFAOYSA-N
XLogP4.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
2-(4-phenoxyphenyl)propanoic acid
CID 527817
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid
CID 54171220
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
phenylsulfanylbenzene;urea
CID 161199097
ethoxyethane;2-phenylpropanoic acid
CID 174766454

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-(4-phenylsulfanylphenyl)propanoic acid (CID 67801946) is 2-(4-phenylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(4-phenylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(4-phenylsulfanylphenyl)propanoic acid is CC(C(=O)O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylsulfanylphenyl)propanoic acid?
The InChIKey is IKYKUJOZTADZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-11(15(16)17)12-7-9-14(10-8-12)18-13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17).
What are the key properties of 2-(4-phenylsulfanylphenyl)propanoic acid?
2-(4-phenylsulfanylphenyl)propanoic acid has a molecular weight of 258.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 67801946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).