5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile

C14H18N2OS — CID 972528

IUPAC5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCCC(C)C)nc1C
InChIInChI=1S/C14H18N2OS/c1-9(2)5-6-18-14-12(8-15)7-13(11(4)17)10(3)16-14/h7,9H,5-6H2,1-4H3
InChIKeyPEHZIMXGJRCCQT-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.60
Rot. Bonds5

About 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile

5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile (PubChem CID 972528) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile
PubChem CID972528
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCCC(C)C)nc1C
InChIInChI=1S/C14H18N2OS/c1-9(2)5-6-18-14-12(8-15)7-13(11(4)17)10(3)16-14/h7,9H,5-6H2,1-4H3
InChIKeyPEHZIMXGJRCCQT-UHFFFAOYSA-N
XLogP3.60
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-Dimethyl-2-methylsulfanyl-5-oxo-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 3137550
2-[(2-Cyclopropyl-2-oxoethyl)thio]-4,6-dimethyl-3-pyridinecarbonitrile
CID 683642
5-Acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
CID 657971
2-[(5-Acetyl-3-cyano-6-methyl-2-pyridinyl)thio]acetic acid ethyl ester
CID 658166
Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 720466
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
2-[(3,3-Dimethyl-2-oxobutyl)sulfanyl]-4,6-dimethylnicotinonitrile
CID 743792
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Ethyl-4,6-dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]thio}nicotinonitrile
CID 2306393

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile (CID 972528) is 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCCC(C)C)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is PEHZIMXGJRCCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9(2)5-6-18-14-12(8-15)7-13(11(4)17)10(3)16-14/h7,9H,5-6H2,1-4H3.
What are the key properties of 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 262.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-(3-methylbutylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 972528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).