6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile

C10H10N2S — CID 78344347

IUPAC6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile
SMILESCC(C)=CC1=NC(=S)C(C#N)C=C1
InChIInChI=1S/C10H10N2S/c1-7(2)5-9-4-3-8(6-11)10(13)12-9/h3-5,8H,1-2H3
InChIKeySMHBWQLCYRFBMD-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.43
Rot. Bonds1

About 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile

6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile (PubChem CID 78344347) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile
PubChem CID78344347
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile
SMILESCC(C)=CC1=NC(=S)C(C#N)C=C1
InChIInChI=1S/C10H10N2S/c1-7(2)5-9-4-3-8(6-11)10(13)12-9/h3-5,8H,1-2H3
InChIKeySMHBWQLCYRFBMD-UHFFFAOYSA-N
XLogP2.43
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile?
The IUPAC name of 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile (CID 78344347) is 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile is CC(C)=CC1=NC(=S)C(C#N)C=C1.
What is the InChIKey of 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile?
The InChIKey is SMHBWQLCYRFBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c1-7(2)5-9-4-3-8(6-11)10(13)12-9/h3-5,8H,1-2H3.
What are the key properties of 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile?
6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile has a molecular weight of 190.27 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylprop-1-enyl)-2-sulfanylidene-3H-pyridine-3-carbonitrile is sourced from PubChem (CID 78344347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).