6-methyl-4-pentylsulfanylpyridine-3-carbonitrile

C12H16N2S — CID 154854567

IUPAC6-methyl-4-pentylsulfanylpyridine-3-carbonitrile
SMILESCCCCCSc1cc(C)ncc1C#N
InChIInChI=1S/C12H16N2S/c1-3-4-5-6-15-12-7-10(2)14-9-11(12)8-13/h7,9H,3-6H2,1-2H3
InChIKeyHJABFYWTZPTQRH-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.54
Rot. Bonds5

About 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile

6-methyl-4-pentylsulfanylpyridine-3-carbonitrile (PubChem CID 154854567) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-pentylsulfanylpyridine-3-carbonitrile
PubChem CID154854567
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name6-methyl-4-pentylsulfanylpyridine-3-carbonitrile
SMILESCCCCCSc1cc(C)ncc1C#N
InChIInChI=1S/C12H16N2S/c1-3-4-5-6-15-12-7-10(2)14-9-11(12)8-13/h7,9H,3-6H2,1-2H3
InChIKeyHJABFYWTZPTQRH-UHFFFAOYSA-N
XLogP3.54
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile (CID 154854567) is 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile is CCCCCSc1cc(C)ncc1C#N.
What is the InChIKey of 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile?
The InChIKey is HJABFYWTZPTQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-3-4-5-6-15-12-7-10(2)14-9-11(12)8-13/h7,9H,3-6H2,1-2H3.
What are the key properties of 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile?
6-methyl-4-pentylsulfanylpyridine-3-carbonitrile has a molecular weight of 220.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-pentylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 154854567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).