2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C16H12Cl2N2OS — CID 1047162

IUPAC2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H12Cl2N2OS/c1-9-5-10(2)20-16(12(9)7-19)22-8-15(21)11-3-4-13(17)14(18)6-11/h3-6H,8H2,1-2H3
InChIKeyQHILLERABDSNRH-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.85
Rot. Bonds4

About 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1047162) has the molecular formula C16H12Cl2N2OS and a molecular weight of 351.26 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1047162
Molecular FormulaC16H12Cl2N2OS
Molecular Weight351.26 g/mol
Exact Mass350.00
IUPAC Name2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H12Cl2N2OS/c1-9-5-10(2)20-16(12(9)7-19)22-8-15(21)11-3-4-13(17)14(18)6-11/h3-6H,8H2,1-2H3
InChIKeyQHILLERABDSNRH-UHFFFAOYSA-N
XLogP4.85
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-[2-(2,4-Dichloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1416207
6-(4-Chlorophenyl)-2-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}nicotinonitrile
CID 4460950
4,6-Dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 570011
2-[2-(4-Chloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinamide
CID 606916
2-[2-(3-Chloro-phenyl)-2-oxo-ethylsulfanyl]-6-phenyl-nicotinonitrile
CID 1105521
4,5,6-Trimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 713788
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1039996
5-Acetyl-2-[(2-chloro-6-fluorobenzyl)sulfanyl]-6-methylpyridine-3-carbonitrile
CID 671635
2-[2-(4-Fluorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 747883
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4304195
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 682943

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 1047162) is 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is QHILLERABDSNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2OS/c1-9-5-10(2)20-16(12(9)7-19)22-8-15(21)11-3-4-13(17)14(18)6-11/h3-6H,8H2,1-2H3.
What are the key properties of 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 351.26 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1047162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).