2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C24H21F3N2OS — CID 3446927

IUPAC2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C24H21F3N2OS/c1-2-3-13-30-19-11-9-18(10-12-19)22-14-21(24(25,26)27)20(15-28)23(29-22)31-16-17-7-5-4-6-8-17/h4-12,14H,2-3,13,16H2,1H3
InChIKeyJXNWEZKXEBAMRW-UHFFFAOYSA-N
MW442.51 g/mol
LogP7.11
Rot. Bonds8

About 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 3446927) has the molecular formula C24H21F3N2OS and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID3446927
Molecular FormulaC24H21F3N2OS
Molecular Weight442.51 g/mol
Exact Mass442.13
IUPAC Name2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C24H21F3N2OS/c1-2-3-13-30-19-11-9-18(10-12-19)22-14-21(24(25,26)27)20(15-28)23(29-22)31-16-17-7-5-4-6-8-17/h4-12,14H,2-3,13,16H2,1H3
InChIKeyJXNWEZKXEBAMRW-UHFFFAOYSA-N
XLogP7.11
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 57.11
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 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 3446927) is 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3ccccc3)n2)cc1.
What is the InChIKey of 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JXNWEZKXEBAMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2OS/c1-2-3-13-30-19-11-9-18(10-12-19)22-14-21(24(25,26)27)20(15-28)23(29-22)31-16-17-7-5-4-6-8-17/h4-12,14H,2-3,13,16H2,1H3.
What are the key properties of 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 442.51 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3446927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).