5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine

C8H11N3OS2 — CID 164525019

IUPAC5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine
SMILESCCS(=O)c1ccc(C#N)nc1.NS
InChIInChI=1S/C8H8N2OS.H3NS/c1-2-12(11)8-4-3-7(5-9)10-6-8;1-2/h3-4,6H,2H2,1H3;2H,1H2
InChIKeyLGAAMQHCRWISKR-UHFFFAOYSA-N
MW229.33 g/mol
LogP0.87
Rot. Bonds2

About 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine

5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine (PubChem CID 164525019) has the molecular formula C8H11N3OS2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine.

Molecular Properties

Compound Name5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine
PubChem CID164525019
Molecular FormulaC8H11N3OS2
Molecular Weight229.33 g/mol
Exact Mass229.03
IUPAC Name5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine
SMILESCCS(=O)c1ccc(C#N)nc1.NS
InChIInChI=1S/C8H8N2OS.H3NS/c1-2-12(11)8-4-3-7(5-9)10-6-8;1-2/h3-4,6H,2H2,1H3;2H,1H2
InChIKeyLGAAMQHCRWISKR-UHFFFAOYSA-N
XLogP0.87
TPSA79.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine?
The IUPAC name of 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine (CID 164525019) is 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine.
What is the SMILES notation for 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine?
The canonical SMILES for 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine is CCS(=O)c1ccc(C#N)nc1.NS.
What is the InChIKey of 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine?
The InChIKey is LGAAMQHCRWISKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS.H3NS/c1-2-12(11)8-4-3-7(5-9)10-6-8;1-2/h3-4,6H,2H2,1H3;2H,1H2.
What are the key properties of 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine?
5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine has a molecular weight of 229.33 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfinylpyridine-2-carbonitrile;thiohydroxylamine is sourced from PubChem (CID 164525019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).