3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid

C12H8F3NO3S — CID 43244448

IUPAC3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)8-1-2-9(16-5-8)20-6-7-3-4-19-10(7)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyMEWXWIDPVIWUMH-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.68
Rot. Bonds4

About 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid

3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 43244448) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid
PubChem CID43244448
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)8-1-2-9(16-5-8)20-6-7-3-4-19-10(7)11(17)18/h1-5H,6H2,(H,17,18)
InChIKeyMEWXWIDPVIWUMH-UHFFFAOYSA-N
XLogP3.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid (CID 43244448) is 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1occc1CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is MEWXWIDPVIWUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)8-1-2-9(16-5-8)20-6-7-3-4-19-10(7)11(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid?
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 303.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43244448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).