5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile

C13H16N2OS — CID 2059122

IUPAC5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCCCCSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C13H16N2OS/c1-4-5-6-17-13-11(8-14)7-12(10(3)16)9(2)15-13/h7H,4-6H2,1-3H3
InChIKeyADCUUGPRNLBFEF-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.36
Rot. Bonds5

About 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile

5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile (PubChem CID 2059122) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile
PubChem CID2059122
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile
SMILESCCCCSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C13H16N2OS/c1-4-5-6-17-13-11(8-14)7-12(10(3)16)9(2)15-13/h7H,4-6H2,1-3H3
InChIKeyADCUUGPRNLBFEF-UHFFFAOYSA-N
XLogP3.36
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile (CID 2059122) is 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile is CCCCSc1nc(C)c(C(C)=O)cc1C#N.
What is the InChIKey of 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile?
The InChIKey is ADCUUGPRNLBFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-4-5-6-17-13-11(8-14)7-12(10(3)16)9(2)15-13/h7H,4-6H2,1-3H3.
What are the key properties of 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile?
5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile has a molecular weight of 248.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-butylsulfanyl-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 2059122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).