6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C22H23F5N2S2 — CID 18838194

IUPAC6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCCCSc1nc(-c2ccc(SC(F)F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C22H23F5N2S2/c1-2-3-4-5-6-7-12-30-20-17(14-28)18(22(25,26)27)13-19(29-20)15-8-10-16(11-9-15)31-21(23)24/h8-11,13,21H,2-7,12H2,1H3
InChIKeyRKTZHVCQNRQISQ-UHFFFAOYSA-N
MW474.56 g/mol
LogP8.41
Rot. Bonds11

About 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 18838194) has the molecular formula C22H23F5N2S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID18838194
Molecular FormulaC22H23F5N2S2
Molecular Weight474.56 g/mol
Exact Mass474.12
IUPAC Name6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCCCSc1nc(-c2ccc(SC(F)F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C22H23F5N2S2/c1-2-3-4-5-6-7-12-30-20-17(14-28)18(22(25,26)27)13-19(29-20)15-8-10-16(11-9-15)31-21(23)24/h8-11,13,21H,2-7,12H2,1H3
InChIKeyRKTZHVCQNRQISQ-UHFFFAOYSA-N
XLogP8.41
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838195
6-[4-(difluoromethoxy)phenyl]-2-hexylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838130
6-[4-(difluoromethylsulfanyl)phenyl]-2-phenacylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 18838176
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3446927
2-[2-(dimethylamino)ethylsulfanyl]-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 73253963
6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4737312
2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3135060
6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5071343
6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5187615
6-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4287537
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4096555
6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4271562

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 18838194) is 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCCCCCCSc1nc(-c2ccc(SC(F)F)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RKTZHVCQNRQISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N2S2/c1-2-3-4-5-6-7-12-30-20-17(14-28)18(22(25,26)27)13-19(29-20)15-8-10-16(11-9-15)31-21(23)24/h8-11,13,21H,2-7,12H2,1H3.
What are the key properties of 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 474.56 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethylsulfanyl)phenyl]-2-octylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 18838194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).