6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C10H9F3N2S — CID 4137688

IUPAC6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=S)c(C#N)c(C(F)(F)F)c1C
InChIInChI=1S/C10H9F3N2S/c1-3-7-5(2)8(10(11,12)13)6(4-14)9(16)15-7/h3H2,1-2H3,(H,15,16)
InChIKeyIKYGREJSMLDBTB-UHFFFAOYSA-N
MW246.26 g/mol
LogP3.51
Rot. Bonds1

About 6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 4137688) has the molecular formula C10H9F3N2S and a molecular weight of 246.26 g/mol. Its IUPAC name is 6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID4137688
Molecular FormulaC10H9F3N2S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=S)c(C#N)c(C(F)(F)F)c1C
InChIInChI=1S/C10H9F3N2S/c1-3-7-5(2)8(10(11,12)13)6(4-14)9(16)15-7/h3H2,1-2H3,(H,15,16)
InChIKeyIKYGREJSMLDBTB-UHFFFAOYSA-N
XLogP3.51
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 53.51
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-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 4137688) is 6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is CCc1[nH]c(=S)c(C#N)c(C(F)(F)F)c1C.
What is the InChIKey of 6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is IKYGREJSMLDBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2S/c1-3-7-5(2)8(10(11,12)13)6(4-14)9(16)15-7/h3H2,1-2H3,(H,15,16).
What are the key properties of 6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 246.26 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 4137688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).