2-ethynyl-1H-pyridine-4-thione

C7H5NS — CID 129132559

IUPAC2-ethynyl-1H-pyridine-4-thione
SMILESC#Cc1cc(=S)cc[nH]1
InChIInChI=1S/C7H5NS/c1-2-6-5-7(9)3-4-8-6/h1,3-5H,(H,8,9)
InChIKeyZEXSABJTJAJBBI-UHFFFAOYSA-N
MW135.19 g/mol
LogP1.73
Rot. Bonds

About 2-ethynyl-1H-pyridine-4-thione

2-ethynyl-1H-pyridine-4-thione (PubChem CID 129132559) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is 2-ethynyl-1H-pyridine-4-thione.

Molecular Properties

Compound Name2-ethynyl-1H-pyridine-4-thione
PubChem CID129132559
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Name2-ethynyl-1H-pyridine-4-thione
SMILESC#Cc1cc(=S)cc[nH]1
InChIInChI=1S/C7H5NS/c1-2-6-5-7(9)3-4-8-6/h1,3-5H,(H,8,9)
InChIKeyZEXSABJTJAJBBI-UHFFFAOYSA-N
XLogP1.73
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 2-ethynyl-1H-pyridine-4-thione?
The IUPAC name of 2-ethynyl-1H-pyridine-4-thione (CID 129132559) is 2-ethynyl-1H-pyridine-4-thione.
What is the SMILES notation for 2-ethynyl-1H-pyridine-4-thione?
The canonical SMILES for 2-ethynyl-1H-pyridine-4-thione is C#Cc1cc(=S)cc[nH]1.
What is the InChIKey of 2-ethynyl-1H-pyridine-4-thione?
The InChIKey is ZEXSABJTJAJBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c1-2-6-5-7(9)3-4-8-6/h1,3-5H,(H,8,9).
What are the key properties of 2-ethynyl-1H-pyridine-4-thione?
2-ethynyl-1H-pyridine-4-thione has a molecular weight of 135.19 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1H-pyridine-4-thione is sourced from PubChem (CID 129132559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).