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

C8H5F3N2S — CID 698569

IUPAC6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(=S)[nH]1
InChIInChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
InChIKeySNXNHTJMLREHDW-UHFFFAOYSA-N
MW218.20 g/mol
LogP2.94
Rot. Bonds

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

6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 698569) has the molecular formula C8H5F3N2S and a molecular weight of 218.20 g/mol. Its IUPAC name is 6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID698569
Molecular FormulaC8H5F3N2S
Molecular Weight218.20 g/mol
Exact Mass218.01
IUPAC Name6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(=S)[nH]1
InChIInChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
InChIKeySNXNHTJMLREHDW-UHFFFAOYSA-N
XLogP2.94
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 698569) is 6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(=S)[nH]1.
What is the InChIKey of 6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is SNXNHTJMLREHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14).
What are the key properties of 6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 218.20 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 698569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).