5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane

C13H19ClFNOS — CID 166124939

IUPAC5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane
SMILESCC.COC1(c2cc(Cl)cnc2F)CCSCC1
InChIInChI=1S/C11H13ClFNOS.C2H6/c1-15-11(2-4-16-5-3-11)9-6-8(12)7-14-10(9)13;1-2/h6-7H,2-5H2,1H3;1-2H3
InChIKeyYBISTIVPHVJXJU-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.27
Rot. Bonds2

About 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane

5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane (PubChem CID 166124939) has the molecular formula C13H19ClFNOS and a molecular weight of 291.82 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane
PubChem CID166124939
Molecular FormulaC13H19ClFNOS
Molecular Weight291.82 g/mol
Exact Mass291.09
IUPAC Name5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane
SMILESCC.COC1(c2cc(Cl)cnc2F)CCSCC1
InChIInChI=1S/C11H13ClFNOS.C2H6/c1-15-11(2-4-16-5-3-11)9-6-8(12)7-14-10(9)13;1-2/h6-7H,2-5H2,1H3;1-2H3
InChIKeyYBISTIVPHVJXJU-UHFFFAOYSA-N
XLogP4.27
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane?
The IUPAC name of 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane (CID 166124939) is 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane.
What is the SMILES notation for 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane?
The canonical SMILES for 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane is CC.COC1(c2cc(Cl)cnc2F)CCSCC1.
What is the InChIKey of 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane?
The InChIKey is YBISTIVPHVJXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNOS.C2H6/c1-15-11(2-4-16-5-3-11)9-6-8(12)7-14-10(9)13;1-2/h6-7H,2-5H2,1H3;1-2H3.
What are the key properties of 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane?
5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane has a molecular weight of 291.82 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(4-methoxythian-4-yl)pyridine;ethane is sourced from PubChem (CID 166124939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).