4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile

C17H16N2OS — CID 713788

IUPAC4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1C
InChIInChI=1S/C17H16N2OS/c1-11-12(2)15(9-18)17(19-13(11)3)21-10-16(20)14-7-5-4-6-8-14/h4-8H,10H2,1-3H3
InChIKeyOESVEFLEJFXDCW-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.85
Rot. Bonds4

About 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile

4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile (PubChem CID 713788) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile
PubChem CID713788
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1C
InChIInChI=1S/C17H16N2OS/c1-11-12(2)15(9-18)17(19-13(11)3)21-10-16(20)14-7-5-4-6-8-14/h4-8H,10H2,1-3H3
InChIKeyOESVEFLEJFXDCW-UHFFFAOYSA-N
XLogP3.85
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.85
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
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
4,6-Dimethyl-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-nicotinamide
CID 717110
6-Cyclopropyl-4-(4-fluorophenyl)-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 2308471
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-Phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
CID 682310
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 720466
6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-[2-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetylamino]-benzamide
CID 655086
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile (CID 713788) is 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile is Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1C.
What is the InChIKey of 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
The InChIKey is OESVEFLEJFXDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11-12(2)15(9-18)17(19-13(11)3)21-10-16(20)14-7-5-4-6-8-14/h4-8H,10H2,1-3H3.
What are the key properties of 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile?
4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile has a molecular weight of 296.39 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethyl-2-phenacylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 713788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).