6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C14H9F3N2OS — CID 1474393

IUPAC6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCOc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1
InChIInChI=1S/C14H9F3N2OS/c1-20-12-5-3-2-4-8(12)11-6-10(14(15,16)17)9(7-18)13(21)19-11/h2-6H,1H3,(H,19,21)
InChIKeyVSOGKIRODYFZLD-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.31
Rot. Bonds2

About 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 1474393) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID1474393
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCOc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1
InChIInChI=1S/C14H9F3N2OS/c1-20-12-5-3-2-4-8(12)11-6-10(14(15,16)17)9(7-18)13(21)19-11/h2-6H,1H3,(H,19,21)
InChIKeyVSOGKIRODYFZLD-UHFFFAOYSA-N
XLogP4.31
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 1474393) is 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is COc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1.
What is the InChIKey of 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is VSOGKIRODYFZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c1-20-12-5-3-2-4-8(12)11-6-10(14(15,16)17)9(7-18)13(21)19-11/h2-6H,1H3,(H,19,21).
What are the key properties of 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 310.30 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 1474393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).