6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

C13H18N2S — CID 126478272

IUPAC6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCCCCCCCc1ccc(C#N)c(=S)[nH]1
InChIInChI=1S/C13H18N2S/c1-2-3-4-5-6-7-12-9-8-11(10-14)13(16)15-12/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyIIJDQUVHGZCGFO-UHFFFAOYSA-N
MW234.37 g/mol
LogP4.13
Rot. Bonds6

About 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile

6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (PubChem CID 126478272) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
PubChem CID126478272
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
SMILESCCCCCCCc1ccc(C#N)c(=S)[nH]1
InChIInChI=1S/C13H18N2S/c1-2-3-4-5-6-7-12-9-8-11(10-14)13(16)15-12/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyIIJDQUVHGZCGFO-UHFFFAOYSA-N
XLogP4.13
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63897912
5-hexyl-1H-pyrrol-2-ol;hydrate
CID 141136224
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
5,8-diheptylnaphthalene-2,3-dicarbonitrile
CID 10738197
5-octadecyl-1H-pyrrole-2-carbaldehyde
CID 10360349
4-hexyl-1H-pyrrole-3-carbonitrile
CID 59477721
4,5-dipentylbenzene-1,2-dicarbonitrile
CID 15878025
4-hexylbenzene-1,3-dicarbonitrile
CID 54303199
4-pentyl-2-phenylbenzonitrile
CID 156772995
5-decyl-2-hydroxybenzonitrile
CID 21246706
4-octylpyridine-3-carbonitrile
CID 102497290
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387

Frequently Asked Questions

What is the IUPAC name of 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile (CID 126478272) is 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is CCCCCCCc1ccc(C#N)c(=S)[nH]1.
What is the InChIKey of 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
The InChIKey is IIJDQUVHGZCGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-2-3-4-5-6-7-12-9-8-11(10-14)13(16)15-12/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile?
6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile has a molecular weight of 234.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptyl-2-sulfanylidene-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 126478272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).