3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid

C9H8F3NO2S — CID 80997161

IUPAC3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1ccccn1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)6(8(14)15)5-16-7-3-1-2-4-13-7/h1-4,6H,5H2,(H,14,15)
InChIKeyCOIIPJFZZQQMHS-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.44
Rot. Bonds4

About 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid

3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid (PubChem CID 80997161) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
PubChem CID80997161
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1ccccn1)C(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)6(8(14)15)5-16-7-3-1-2-4-13-7/h1-4,6H,5H2,(H,14,15)
InChIKeyCOIIPJFZZQQMHS-UHFFFAOYSA-N
XLogP2.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
CID 80997164
3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid
CID 106920781
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
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
(2R,3R)-4-pyridin-2-ylsulfanylbutane-1,2,3-triol
CID 69497472
(2R)-2-[(2-phenylacetyl)amino]-3-pyridin-2-ylsulfanylpropanoic acid
CID 149150673
3,3,3-trifluoro-2-[(3-hydroxyphenyl)sulfanylmethyl]propanoic acid
CID 104589942
2-phenyl-2-pyridin-2-ylsulfanylacetic acid
CID 18073234
2-[(3-bromophenyl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996615
2-phenyl-3-pyridin-2-ylsulfanylpropanehydrazide
CID 64561520
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid (CID 80997161) is 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid is O=C(O)C(CSc1ccccn1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid?
The InChIKey is COIIPJFZZQQMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c10-9(11,12)6(8(14)15)5-16-7-3-1-2-4-13-7/h1-4,6H,5H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid?
3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid has a molecular weight of 251.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(pyridin-2-ylsulfanylmethyl)propanoic acid is sourced from PubChem (CID 80997161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).