3-ethynyl-1,2-thiazole

C5H3NS — CID 130113566

IUPAC3-ethynyl-1,2-thiazole
SMILESC#Cc1ccsn1
InChIInChI=1S/C5H3NS/c1-2-5-3-4-7-6-5/h1,3-4H
InChIKeyRQBCFQUDOBTEKZ-UHFFFAOYSA-N
MW109.15 g/mol
LogP1.12
Rot. Bonds

About 3-ethynyl-1,2-thiazole

3-ethynyl-1,2-thiazole (PubChem CID 130113566) has the molecular formula C5H3NS and a molecular weight of 109.15 g/mol. Its IUPAC name is 3-ethynyl-1,2-thiazole.

Molecular Properties

Compound Name3-ethynyl-1,2-thiazole
PubChem CID130113566
Molecular FormulaC5H3NS
Molecular Weight109.15 g/mol
Exact Mass109.00
IUPAC Name3-ethynyl-1,2-thiazole
SMILESC#Cc1ccsn1
InChIInChI=1S/C5H3NS/c1-2-5-3-4-7-6-5/h1,3-4H
InChIKeyRQBCFQUDOBTEKZ-UHFFFAOYSA-N
XLogP1.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 51.12
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 3-ethynyl-1,2-thiazole?
The IUPAC name of 3-ethynyl-1,2-thiazole (CID 130113566) is 3-ethynyl-1,2-thiazole.
What is the SMILES notation for 3-ethynyl-1,2-thiazole?
The canonical SMILES for 3-ethynyl-1,2-thiazole is C#Cc1ccsn1.
What is the InChIKey of 3-ethynyl-1,2-thiazole?
The InChIKey is RQBCFQUDOBTEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NS/c1-2-5-3-4-7-6-5/h1,3-4H.
What are the key properties of 3-ethynyl-1,2-thiazole?
3-ethynyl-1,2-thiazole has a molecular weight of 109.15 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1,2-thiazole is sourced from PubChem (CID 130113566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).