2,4-diethynyl-1,3-thiazole

C7H3NS — CID 45079217

IUPAC2,4-diethynyl-1,3-thiazole
SMILESC#Cc1csc(C#C)n1
InChIInChI=1S/C7H3NS/c1-3-6-5-9-7(4-2)8-6/h1-2,5H
InChIKeyQUHRDTLAUPQJHS-UHFFFAOYSA-N
MW133.17 g/mol
LogP1.11
Rot. Bonds

About 2,4-diethynyl-1,3-thiazole

2,4-diethynyl-1,3-thiazole (PubChem CID 45079217) has the molecular formula C7H3NS and a molecular weight of 133.17 g/mol. Its IUPAC name is 2,4-diethynyl-1,3-thiazole.

Molecular Properties

Compound Name2,4-diethynyl-1,3-thiazole
PubChem CID45079217
Molecular FormulaC7H3NS
Molecular Weight133.17 g/mol
Exact Mass133.00
IUPAC Name2,4-diethynyl-1,3-thiazole
SMILESC#Cc1csc(C#C)n1
InChIInChI=1S/C7H3NS/c1-3-6-5-9-7(4-2)8-6/h1-2,5H
InChIKeyQUHRDTLAUPQJHS-UHFFFAOYSA-N
XLogP1.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diethynyl-1,3-thiazole?
The IUPAC name of 2,4-diethynyl-1,3-thiazole (CID 45079217) is 2,4-diethynyl-1,3-thiazole.
What is the SMILES notation for 2,4-diethynyl-1,3-thiazole?
The canonical SMILES for 2,4-diethynyl-1,3-thiazole is C#Cc1csc(C#C)n1.
What is the InChIKey of 2,4-diethynyl-1,3-thiazole?
The InChIKey is QUHRDTLAUPQJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3NS/c1-3-6-5-9-7(4-2)8-6/h1-2,5H.
What are the key properties of 2,4-diethynyl-1,3-thiazole?
2,4-diethynyl-1,3-thiazole has a molecular weight of 133.17 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethynyl-1,3-thiazole is sourced from PubChem (CID 45079217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).