5-(2-isothiocyanatoethynyl)-2-methylpyridine

C9H6N2S — CID 176767960

IUPAC5-(2-isothiocyanatoethynyl)-2-methylpyridine
SMILESCc1ccc(C#CN=C=S)cn1
InChIInChI=1S/C9H6N2S/c1-8-2-3-9(6-11-8)4-5-10-7-12/h2-3,6H,1H3
InChIKeyWUFBJIHUAIOYGG-UHFFFAOYSA-N
MW174.23 g/mol
LogP1.80
Rot. Bonds

About 5-(2-isothiocyanatoethynyl)-2-methylpyridine

5-(2-isothiocyanatoethynyl)-2-methylpyridine (PubChem CID 176767960) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 5-(2-isothiocyanatoethynyl)-2-methylpyridine.

Molecular Properties

Compound Name5-(2-isothiocyanatoethynyl)-2-methylpyridine
PubChem CID176767960
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name5-(2-isothiocyanatoethynyl)-2-methylpyridine
SMILESCc1ccc(C#CN=C=S)cn1
InChIInChI=1S/C9H6N2S/c1-8-2-3-9(6-11-8)4-5-10-7-12/h2-3,6H,1H3
InChIKeyWUFBJIHUAIOYGG-UHFFFAOYSA-N
XLogP1.80
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-isothiocyanatoethynyl)-2-methylpyridine?
The IUPAC name of 5-(2-isothiocyanatoethynyl)-2-methylpyridine (CID 176767960) is 5-(2-isothiocyanatoethynyl)-2-methylpyridine.
What is the SMILES notation for 5-(2-isothiocyanatoethynyl)-2-methylpyridine?
The canonical SMILES for 5-(2-isothiocyanatoethynyl)-2-methylpyridine is Cc1ccc(C#CN=C=S)cn1.
What is the InChIKey of 5-(2-isothiocyanatoethynyl)-2-methylpyridine?
The InChIKey is WUFBJIHUAIOYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-8-2-3-9(6-11-8)4-5-10-7-12/h2-3,6H,1H3.
What are the key properties of 5-(2-isothiocyanatoethynyl)-2-methylpyridine?
5-(2-isothiocyanatoethynyl)-2-methylpyridine has a molecular weight of 174.23 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-isothiocyanatoethynyl)-2-methylpyridine is sourced from PubChem (CID 176767960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).