2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid

C10H9F3O2S — CID 62314732

IUPAC2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H9F3O2S/c1-6(9(14)15)16-8-5-3-2-4-7(8)10(11,12)13/h2-6H,1H3,(H,14,15)
InChIKeyNAOBYGGLJPUIKP-UHFFFAOYSA-N
MW250.24 g/mol
LogP3.27
Rot. Bonds3

About 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid

2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid (PubChem CID 62314732) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
PubChem CID62314732
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H9F3O2S/c1-6(9(14)15)16-8-5-3-2-4-7(8)10(11,12)13/h2-6H,1H3,(H,14,15)
InChIKeyNAOBYGGLJPUIKP-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
S-[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamothioate
CID 14795411
2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
CID 10444309
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
(2S,3R)-3-hydroxy-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828701
2-(2-sulfamoylphenyl)sulfanylpropanoic acid
CID 43454192
(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 30048340
4-[2-(trifluoromethyl)phenyl]sulfanylbutan-2-one
CID 151415554
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
2-fluoro-3-hydroxy-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 79366706
2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827038
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid (CID 62314732) is 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The InChIKey is NAOBYGGLJPUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-6(9(14)15)16-8-5-3-2-4-7(8)10(11,12)13/h2-6H,1H3,(H,14,15).
What are the key properties of 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid has a molecular weight of 250.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 62314732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).