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

C12H8F3NO3S — CID 43417357

IUPAC2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)7-1-2-10(16-5-7)20-6-9-8(11(17)18)3-4-19-9/h1-5H,6H2,(H,17,18)
InChIKeySVDBPZSRZCHSEQ-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.68
Rot. Bonds4

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

2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 43417357) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID43417357
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)7-1-2-10(16-5-7)20-6-9-8(11(17)18)3-4-19-9/h1-5H,6H2,(H,17,18)
InChIKeySVDBPZSRZCHSEQ-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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Related Compounds

2-(5-Carboxyfurfurylthio)-5-(trifluoromethyl)pyridine
CID 2736458
2-(((Furan-2-yl)methyl)sulfanyl)pyridine-3-carboxylic acid
CID 17605191
Methyl 2-methyl-5-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 2099001
2-[(2-Furylmethyl)thio]-5-(trifluoromethyl)pyridine
CID 2780633
3-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid
CID 43244448
2-Methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid
CID 43417356
3-Methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carboxylic acid
CID 43620895
1-(Furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802335
(2-Methoxycarbonylfuran-3-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55458780
(3-Methoxycarbonylfuran-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55517101
Methyl 2-methyl-5-[[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]furan-3-carboxylate
CID 55612610
(2,2,2-Trifluoro-1-pyridin-3-ylethyl) furan-3-carboxylate
CID 56783255

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid (CID 43417357) is 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is SVDBPZSRZCHSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)7-1-2-10(16-5-7)20-6-9-8(11(17)18)3-4-19-9/h1-5H,6H2,(H,17,18).
What are the key properties of 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-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 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 43417357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).