2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid

C11H12F2O2S — CID 60922642

IUPAC2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCC(F)F
InChIInChI=1S/C11H12F2O2S/c12-10(13)7-16-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)
InChIKeyYZARPLGGDFGAGB-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.68
Rot. Bonds6

About 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid

2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid (PubChem CID 60922642) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
PubChem CID60922642
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)SCC(F)F
InChIInChI=1S/C11H12F2O2S/c12-10(13)7-16-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)
InChIKeyYZARPLGGDFGAGB-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
CID 114280185
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 79697830
2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
2-(oxan-4-ylmethylsulfanyl)-3-phenylpropanoic acid
CID 62386554
2-[(2,5-dichlorophenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 65318446
2-[(5-bromothiophen-3-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 60793189

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid (CID 60922642) is 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)SCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid?
The InChIKey is YZARPLGGDFGAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O2S/c12-10(13)7-16-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15).
What are the key properties of 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid?
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid has a molecular weight of 246.28 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid is sourced from PubChem (CID 60922642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).