3-ethynyl-1H-pyridine-2-thione

C7H5NS — CID 74892546

IUPAC3-ethynyl-1H-pyridine-2-thione
SMILESC#Cc1ccc[nH]c1=S
InChIInChI=1S/C7H5NS/c1-2-6-4-3-5-8-7(6)9/h1,3-5H,(H,8,9)
InChIKeyJQLHBLLHWXMQCB-UHFFFAOYSA-N
MW135.19 g/mol
LogP1.73
Rot. Bonds

About 3-ethynyl-1H-pyridine-2-thione

3-ethynyl-1H-pyridine-2-thione (PubChem CID 74892546) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is 3-ethynyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name3-ethynyl-1H-pyridine-2-thione
PubChem CID74892546
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Name3-ethynyl-1H-pyridine-2-thione
SMILESC#Cc1ccc[nH]c1=S
InChIInChI=1S/C7H5NS/c1-2-6-4-3-5-8-7(6)9/h1,3-5H,(H,8,9)
InChIKeyJQLHBLLHWXMQCB-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 3-ethynyl-1H-pyridine-2-thione?
The IUPAC name of 3-ethynyl-1H-pyridine-2-thione (CID 74892546) is 3-ethynyl-1H-pyridine-2-thione.
What is the SMILES notation for 3-ethynyl-1H-pyridine-2-thione?
The canonical SMILES for 3-ethynyl-1H-pyridine-2-thione is C#Cc1ccc[nH]c1=S.
What is the InChIKey of 3-ethynyl-1H-pyridine-2-thione?
The InChIKey is JQLHBLLHWXMQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c1-2-6-4-3-5-8-7(6)9/h1,3-5H,(H,8,9).
What are the key properties of 3-ethynyl-1H-pyridine-2-thione?
3-ethynyl-1H-pyridine-2-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 3-ethynyl-1H-pyridine-2-thione is sourced from PubChem (CID 74892546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).