2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C14H9F3N2O2S — CID 3557996

IUPAC2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(SCc2ccc(C=O)o2)c1C#N
InChIInChI=1S/C14H9F3N2O2S/c1-8-4-12(14(15,16)17)19-13(11(8)5-18)22-7-10-3-2-9(6-20)21-10/h2-4,6H,7H2,1H3
InChIKeyTWOYIXYULFQWHM-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.98
Rot. Bonds4

About 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 3557996) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID3557996
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(SCc2ccc(C=O)o2)c1C#N
InChIInChI=1S/C14H9F3N2O2S/c1-8-4-12(14(15,16)17)19-13(11(8)5-18)22-7-10-3-2-9(6-20)21-10/h2-4,6H,7H2,1H3
InChIKeyTWOYIXYULFQWHM-UHFFFAOYSA-N
XLogP3.98
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 3557996) is 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)nc(SCc2ccc(C=O)o2)c1C#N.
What is the InChIKey of 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is TWOYIXYULFQWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c1-8-4-12(14(15,16)17)19-13(11(8)5-18)22-7-10-3-2-9(6-20)21-10/h2-4,6H,7H2,1H3.
What are the key properties of 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 326.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-formylfuran-2-yl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3557996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).