6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C16H11F3N2OS — CID 569520

IUPAC6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C16H11F3N2OS/c1-10-7-13(16(17,18)19)12(8-20)15(21-10)23-9-14(22)11-5-3-2-4-6-11/h2-7H,9H2,1H3
InChIKeyMWPCBJICDKVVBM-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.26
Rot. Bonds4

About 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 569520) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID569520
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C16H11F3N2OS/c1-10-7-13(16(17,18)19)12(8-20)15(21-10)23-9-14(22)11-5-3-2-4-6-11/h2-7H,9H2,1H3
InChIKeyMWPCBJICDKVVBM-UHFFFAOYSA-N
XLogP4.26
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.26
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
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
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-Phenacylsulfanyl-6-pyridin-3-ylpyridine-3-carbonitrile
CID 682310
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
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
2-[2-(2,4-Dichloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1416207
2-({2-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]-2-oxoethyl}thio)-4,6-dimethylnicotinonitrile
CID 2132437
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 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 569520) is 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is MWPCBJICDKVVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c1-10-7-13(16(17,18)19)12(8-20)15(21-10)23-9-14(22)11-5-3-2-4-6-11/h2-7H,9H2,1H3.
What are the key properties of 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 336.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 569520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).