4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine

C24H19NS — CID 10641805

IUPAC4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine
SMILESC#Cc1ccc(C#Cc2ccc(SCCc3ccncc3)cc2)cc1C
InChIInChI=1S/C24H19NS/c1-3-23-9-6-22(18-19(23)2)5-4-20-7-10-24(11-8-20)26-17-14-21-12-15-25-16-13-21/h1,6-13,15-16,18H,14,17H2,2H3
InChIKeyJUIQWJLQSMHABN-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.11
Rot. Bonds4

About 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine

4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine (PubChem CID 10641805) has the molecular formula C24H19NS and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine.

Molecular Properties

Compound Name4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine
PubChem CID10641805
Molecular FormulaC24H19NS
Molecular Weight353.49 g/mol
Exact Mass353.12
IUPAC Name4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine
SMILESC#Cc1ccc(C#Cc2ccc(SCCc3ccncc3)cc2)cc1C
InChIInChI=1S/C24H19NS/c1-3-23-9-6-22(18-19(23)2)5-4-20-7-10-24(11-8-20)26-17-14-21-12-15-25-16-13-21/h1,6-13,15-16,18H,14,17H2,2H3
InChIKeyJUIQWJLQSMHABN-UHFFFAOYSA-N
XLogP5.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine?
The IUPAC name of 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine (CID 10641805) is 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine.
What is the SMILES notation for 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine?
The canonical SMILES for 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine is C#Cc1ccc(C#Cc2ccc(SCCc3ccncc3)cc2)cc1C.
What is the InChIKey of 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine?
The InChIKey is JUIQWJLQSMHABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NS/c1-3-23-9-6-22(18-19(23)2)5-4-20-7-10-24(11-8-20)26-17-14-21-12-15-25-16-13-21/h1,6-13,15-16,18H,14,17H2,2H3.
What are the key properties of 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine?
4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine has a molecular weight of 353.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-ethynyl-3-methylphenyl)ethynyl]phenyl]sulfanylethyl]pyridine is sourced from PubChem (CID 10641805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).