5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C8H8N2S — CID 6424512

IUPAC5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(C#N)c(=S)[nH]c1C
InChIInChI=1S/C8H8N2S/c1-5-3-7(4-9)8(11)10-6(5)2/h3H,1-2H3,(H,10,11)
InChIKeyITAKBWJMJMRTOG-UHFFFAOYSA-N
MW164.23 g/mol
LogP2.23
Rot. Bonds

About 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 6424512) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID6424512
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCc1cc(C#N)c(=S)[nH]c1C
InChIInChI=1S/C8H8N2S/c1-5-3-7(4-9)8(11)10-6(5)2/h3H,1-2H3,(H,10,11)
InChIKeyITAKBWJMJMRTOG-UHFFFAOYSA-N
XLogP2.23
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 52.23
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 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 6424512) is 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is Cc1cc(C#N)c(=S)[nH]c1C.
What is the InChIKey of 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is ITAKBWJMJMRTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-5-3-7(4-9)8(11)10-6(5)2/h3H,1-2H3,(H,10,11).
What are the key properties of 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 164.23 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 6424512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).