2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C16H10ClF3N2OS — CID 1240210

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H10ClF3N2OS/c1-9-6-14(16(18,19)20)22-15(12(9)7-21)24-8-13(23)10-2-4-11(17)5-3-10/h2-6H,8H2,1H3
InChIKeyJNHAEBOTLMBBFY-UHFFFAOYSA-N
MW370.78 g/mol
LogP4.91
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1240210) has the molecular formula C16H10ClF3N2OS and a molecular weight of 370.78 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1240210
Molecular FormulaC16H10ClF3N2OS
Molecular Weight370.78 g/mol
Exact Mass370.02
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C16H10ClF3N2OS/c1-9-6-14(16(18,19)20)22-15(12(9)7-21)24-8-13(23)10-2-4-11(17)5-3-10/h2-6H,8H2,1H3
InChIKeyJNHAEBOTLMBBFY-UHFFFAOYSA-N
XLogP4.91
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.78
LogP ≤ 54.91
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-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
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-Oxo-2-phenylethyl)thio]-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridinecarbonitrile
CID 1240389
6-Methyl-2-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4202332
2-[6-(4-Chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridylthio]acetic acid
CID 1083208
2-[2-(3-Chloro-phenyl)-2-oxo-ethylsulfanyl]-6-phenyl-nicotinonitrile
CID 1105521
2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5716606
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-4-(3-thienyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 46838819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 1240210) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JNHAEBOTLMBBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2OS/c1-9-6-14(16(18,19)20)22-15(12(9)7-21)24-8-13(23)10-2-4-11(17)5-3-10/h2-6H,8H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 370.78 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1240210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).