5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

C16H12ClFN2OS — CID 671635

IUPAC5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2c(F)cccc2Cl)nc1C
InChIInChI=1S/C16H12ClFN2OS/c1-9-12(10(2)21)6-11(7-19)16(20-9)22-8-13-14(17)4-3-5-15(13)18/h3-6H,8H2,1-2H3
InChIKeyIBDXAOUSFPJEAS-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.55
Rot. Bonds4

About 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile

5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (PubChem CID 671635) has the molecular formula C16H12ClFN2OS and a molecular weight of 334.80 g/mol. Its IUPAC name is 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
PubChem CID671635
Molecular FormulaC16H12ClFN2OS
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC Name5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2c(F)cccc2Cl)nc1C
InChIInChI=1S/C16H12ClFN2OS/c1-9-12(10(2)21)6-11(7-19)16(20-9)22-8-13-14(17)4-3-5-15(13)18/h3-6H,8H2,1-2H3
InChIKeyIBDXAOUSFPJEAS-UHFFFAOYSA-N
XLogP4.55
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Acetyl-6-methyl-2-[(3-methylbutyl)thio]nicotinonitrile
CID 972528
2-[2-(2,4-Dichloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1416207
5-Acetyl-6-methyl-2-(propylsulfanyl)nicotinonitrile
CID 2767378
6-(4-Chlorophenyl)-2-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}nicotinonitrile
CID 4460950
5-Acetyl-2-(benzylsulfanyl)-6-methylnicotinonitrile
CID 563832
2-[2-(3-Chloro-phenyl)-2-oxo-ethylsulfanyl]-6-phenyl-nicotinonitrile
CID 1105521
5-Acetyl-2-(butylthio)-6-methylnicotinonitrile
CID 2059122
2-(2,6-Dichloro-benzylsulfanyl)-6-formyl-nicotinonitrile
CID 44371149
5-Acetyl-2-(ethylsulfanyl)-6-methylpyridine-3-carbonitrile
CID 613241
2-{[2-(3,4-Dichlorophenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylnicotinonitrile
CID 1047162

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile (CID 671635) is 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2c(F)cccc2Cl)nc1C.
What is the InChIKey of 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
The InChIKey is IBDXAOUSFPJEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2OS/c1-9-12(10(2)21)6-11(7-19)16(20-9)22-8-13-14(17)4-3-5-15(13)18/h3-6H,8H2,1-2H3.
What are the key properties of 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile?
5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile has a molecular weight of 334.80 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 671635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).