diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane

C9H13FN2OS — CID 125451060

IUPACdiethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane
SMILESCCS(=O)(CC)=Nc1cccnc1F
InChIInChI=1S/C9H13FN2OS/c1-3-14(13,4-2)12-8-6-5-7-11-9(8)10/h5-7H,3-4H2,1-2H3
InChIKeyVNCLYLWRMLMIBV-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.36
Rot. Bonds3

About diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane

diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane (PubChem CID 125451060) has the molecular formula C9H13FN2OS and a molecular weight of 216.28 g/mol. Its IUPAC name is diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane.

Molecular Properties

Compound Namediethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane
PubChem CID125451060
Molecular FormulaC9H13FN2OS
Molecular Weight216.28 g/mol
Exact Mass216.07
IUPAC Namediethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane
SMILESCCS(=O)(CC)=Nc1cccnc1F
InChIInChI=1S/C9H13FN2OS/c1-3-14(13,4-2)12-8-6-5-7-11-9(8)10/h5-7H,3-4H2,1-2H3
InChIKeyVNCLYLWRMLMIBV-UHFFFAOYSA-N
XLogP2.36
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane?
The IUPAC name of diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane (CID 125451060) is diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane.
What is the SMILES notation for diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane?
The canonical SMILES for diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane is CCS(=O)(CC)=Nc1cccnc1F.
What is the InChIKey of diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane?
The InChIKey is VNCLYLWRMLMIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2OS/c1-3-14(13,4-2)12-8-6-5-7-11-9(8)10/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane?
diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane has a molecular weight of 216.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2-fluoro-3-pyridinyl)imino]-oxo-λ6-sulfane is sourced from PubChem (CID 125451060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).