5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile

C15H16N2OS — CID 3524306

IUPAC5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SC2C=CCCC2)nc1C
InChIInChI=1S/C15H16N2OS/c1-10-14(11(2)18)8-12(9-16)15(17-10)19-13-6-4-3-5-7-13/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyYKFZHACNQITAGF-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.67
Rot. Bonds3

About 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile

5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 3524306) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID3524306
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SC2C=CCCC2)nc1C
InChIInChI=1S/C15H16N2OS/c1-10-14(11(2)18)8-12(9-16)15(17-10)19-13-6-4-3-5-7-13/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyYKFZHACNQITAGF-UHFFFAOYSA-N
XLogP3.67
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile (CID 3524306) is 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SC2C=CCCC2)nc1C.
What is the InChIKey of 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is YKFZHACNQITAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10-14(11(2)18)8-12(9-16)15(17-10)19-13-6-4-3-5-7-13/h4,6,8,13H,3,5,7H2,1-2H3.
What are the key properties of 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 272.37 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-cyclohex-2-en-1-ylsulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 3524306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).