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

C23H25F5N2S2 — CID 18838195

IUPAC6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCCCCSc1nc(-c2ccc(SC(F)F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C23H25F5N2S2/c1-2-3-4-5-6-7-8-13-31-21-18(15-29)19(23(26,27)28)14-20(30-21)16-9-11-17(12-10-16)32-22(24)25/h9-12,14,22H,2-8,13H2,1H3
InChIKeyJBGRWUZEXFLWGM-UHFFFAOYSA-N
MW488.59 g/mol
LogP8.80
Rot. Bonds12

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

6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 18838195) has the molecular formula C23H25F5N2S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID18838195
Molecular FormulaC23H25F5N2S2
Molecular Weight488.59 g/mol
Exact Mass488.14
IUPAC Name6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCCCCCCSc1nc(-c2ccc(SC(F)F)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C23H25F5N2S2/c1-2-3-4-5-6-7-8-13-31-21-18(15-29)19(23(26,27)28)14-20(30-21)16-9-11-17(12-10-16)32-22(24)25/h9-12,14,22H,2-8,13H2,1H3
InChIKeyJBGRWUZEXFLWGM-UHFFFAOYSA-N
XLogP8.80
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 18838195) is 6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCCCCCCCSc1nc(-c2ccc(SC(F)F)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JBGRWUZEXFLWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2S2/c1-2-3-4-5-6-7-8-13-31-21-18(15-29)19(23(26,27)28)14-20(30-21)16-9-11-17(12-10-16)32-22(24)25/h9-12,14,22H,2-8,13H2,1H3.
What are the key properties of 6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[4-(difluoromethylsulfanyl)phenyl]-2-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 488.59 g/mol, XLogP of 8.80, 12 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-nonylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 18838195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).