3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid

C11H11F3O2S — CID 135743410

IUPAC3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1SC(F)(F)F
InChIInChI=1S/C11H11F3O2S/c1-7-8(5-6-10(15)16)3-2-4-9(7)17-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyOJODBVQWECYHPH-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.62
Rot. Bonds4

About 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid

3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid (PubChem CID 135743410) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid
PubChem CID135743410
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESCc1c(CCC(=O)O)cccc1SC(F)(F)F
InChIInChI=1S/C11H11F3O2S/c1-7-8(5-6-10(15)16)3-2-4-9(7)17-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyOJODBVQWECYHPH-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134634555
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
2-methyl-3-(trifluoromethylsulfanyl)phenol
CID 151763665
3-[3-(2-fluoropropan-2-yl)-2-hydroxyphenyl]propanoic acid
CID 84690441
1-ethyl-2-fluoro-3-(trifluoromethylsulfanyl)benzene
CID 123730167
3-[3-[2-(hydroxymethyl)phenyl]-2-methylphenyl]propanoic acid
CID 67664882
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid
CID 154036671
3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621767
2-[2-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 170837328
3-[2-[carboxy(hydroxy)methyl]-3-methylphenyl]propanoic acid
CID 118836363

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid (CID 135743410) is 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1SC(F)(F)F.
What is the InChIKey of 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The InChIKey is OJODBVQWECYHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-7-8(5-6-10(15)16)3-2-4-9(7)17-11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid?
3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid has a molecular weight of 264.27 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 135743410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).