2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C15H8F3N3S — CID 3135060

IUPAC2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C15H8F3N3S/c16-15(17,18)12-8-13(10-4-2-1-3-5-10)21-14(11(12)9-20)22-7-6-19/h1-5,8H,7H2
InChIKeyWVEZCEVLMDNQHA-UHFFFAOYSA-N
MW319.31 g/mol
LogP4.25
Rot. Bonds3

About 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 3135060) has the molecular formula C15H8F3N3S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID3135060
Molecular FormulaC15H8F3N3S
Molecular Weight319.31 g/mol
Exact Mass319.04
IUPAC Name2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C15H8F3N3S/c16-15(17,18)12-8-13(10-4-2-1-3-5-10)21-14(11(12)9-20)22-7-6-19/h1-5,8H,7H2
InChIKeyWVEZCEVLMDNQHA-UHFFFAOYSA-N
XLogP4.25
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(naphthalen-1-ylmethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 19257192
2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4623496
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3125152
6-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4287537
2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 125117471
3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclohexylpropanamide
CID 2975462
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3446927
[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]cyanamide
CID 10913190
6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5071343
3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 16957377
6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838176
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4096555

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 3135060) is 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is WVEZCEVLMDNQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3S/c16-15(17,18)12-8-13(10-4-2-1-3-5-10)21-14(11(12)9-20)22-7-6-19/h1-5,8H,7H2.
What are the key properties of 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 319.31 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3135060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).