3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid

C11H11F3O2S — CID 80997164

IUPAC3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
SMILESCc1ccccc1SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H11F3O2S/c1-7-4-2-3-5-9(7)17-6-8(10(15)16)11(12,13)14/h2-5,8H,6H2,1H3,(H,15,16)
InChIKeyZOOMBQZDFJWPFM-UHFFFAOYSA-N
MW264.27 g/mol
LogP3.35
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid

3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid (PubChem CID 80997164) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
PubChem CID80997164
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
SMILESCc1ccccc1SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H11F3O2S/c1-7-4-2-3-5-9(7)17-6-8(10(15)16)11(12,13)14/h2-5,8H,6H2,1H3,(H,15,16)
InChIKeyZOOMBQZDFJWPFM-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
CID 80997161
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid
CID 104589942
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996615
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996507
2-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 102924432
2-[(4-amino-2-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 82841964
3,3,3-trifluoro-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]propanoic acid
CID 80997384
(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 158990644
2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
CID 66095873
ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate
CID 66097819

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid (CID 80997164) is 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid is Cc1ccccc1SCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid?
The InChIKey is ZOOMBQZDFJWPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O2S/c1-7-4-2-3-5-9(7)17-6-8(10(15)16)11(12,13)14/h2-5,8H,6H2,1H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid has a molecular weight of 264.27 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid is sourced from PubChem (CID 80997164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).