3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine

C12H8Cl2FNS — CID 62886323

IUPAC3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine
SMILESFc1ccc(SCc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C12H8Cl2FNS/c13-10-5-6-12(14)16-11(10)7-17-9-3-1-8(15)2-4-9/h1-6H,7H2
InChIKeyJUPXIZLOUOOBSD-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.82
Rot. Bonds3

About 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine

3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine (PubChem CID 62886323) has the molecular formula C12H8Cl2FNS and a molecular weight of 288.17 g/mol. Its IUPAC name is 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine
PubChem CID62886323
Molecular FormulaC12H8Cl2FNS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine
SMILESFc1ccc(SCc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C12H8Cl2FNS/c13-10-5-6-12(14)16-11(10)7-17-9-3-1-8(15)2-4-9/h1-6H,7H2
InChIKeyJUPXIZLOUOOBSD-UHFFFAOYSA-N
XLogP4.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine?
The IUPAC name of 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine (CID 62886323) is 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine is Fc1ccc(SCc2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine?
The InChIKey is JUPXIZLOUOOBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2FNS/c13-10-5-6-12(14)16-11(10)7-17-9-3-1-8(15)2-4-9/h1-6H,7H2.
What are the key properties of 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine?
3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine has a molecular weight of 288.17 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(4-fluorophenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 62886323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).