2-chloro-3-ethylsulfanyl-5-phenylpyridine

C13H12ClNS — CID 146231750

IUPAC2-chloro-3-ethylsulfanyl-5-phenylpyridine
SMILESCCSc1cc(-c2ccccc2)cnc1Cl
InChIInChI=1S/C13H12ClNS/c1-2-16-12-8-11(9-15-13(12)14)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyUIFGJZQAUFDXDH-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.51
Rot. Bonds3

About 2-chloro-3-ethylsulfanyl-5-phenylpyridine

2-chloro-3-ethylsulfanyl-5-phenylpyridine (PubChem CID 146231750) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 2-chloro-3-ethylsulfanyl-5-phenylpyridine.

Molecular Properties

Compound Name2-chloro-3-ethylsulfanyl-5-phenylpyridine
PubChem CID146231750
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name2-chloro-3-ethylsulfanyl-5-phenylpyridine
SMILESCCSc1cc(-c2ccccc2)cnc1Cl
InChIInChI=1S/C13H12ClNS/c1-2-16-12-8-11(9-15-13(12)14)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyUIFGJZQAUFDXDH-UHFFFAOYSA-N
XLogP4.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.51
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 2-chloro-3-ethylsulfanyl-5-phenylpyridine?
The IUPAC name of 2-chloro-3-ethylsulfanyl-5-phenylpyridine (CID 146231750) is 2-chloro-3-ethylsulfanyl-5-phenylpyridine.
What is the SMILES notation for 2-chloro-3-ethylsulfanyl-5-phenylpyridine?
The canonical SMILES for 2-chloro-3-ethylsulfanyl-5-phenylpyridine is CCSc1cc(-c2ccccc2)cnc1Cl.
What is the InChIKey of 2-chloro-3-ethylsulfanyl-5-phenylpyridine?
The InChIKey is UIFGJZQAUFDXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c1-2-16-12-8-11(9-15-13(12)14)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of 2-chloro-3-ethylsulfanyl-5-phenylpyridine?
2-chloro-3-ethylsulfanyl-5-phenylpyridine has a molecular weight of 249.77 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethylsulfanyl-5-phenylpyridine is sourced from PubChem (CID 146231750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).