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

C7H3F3N2S — CID 4778786

IUPAC2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc[nH]c1=S
InChIInChI=1S/C7H3F3N2S/c8-7(9,10)5-1-2-12-6(13)4(5)3-11/h1-2H,(H,12,13)
InChIKeyNZEHGJYDGVZZIX-UHFFFAOYSA-N
MW204.18 g/mol
LogP2.63
Rot. Bonds

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

2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 4778786) has the molecular formula C7H3F3N2S and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
PubChem CID4778786
Molecular FormulaC7H3F3N2S
Molecular Weight204.18 g/mol
Exact Mass204.00
IUPAC Name2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc[nH]c1=S
InChIInChI=1S/C7H3F3N2S/c8-7(9,10)5-1-2-12-6(13)4(5)3-11/h1-2H,(H,12,13)
InChIKeyNZEHGJYDGVZZIX-UHFFFAOYSA-N
XLogP2.63
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 52.63
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 2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 4778786) is 2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
The InChIKey is NZEHGJYDGVZZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2S/c8-7(9,10)5-1-2-12-6(13)4(5)3-11/h1-2H,(H,12,13).
What are the key properties of 2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile?
2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 204.18 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 4778786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).