2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole

C10H11NOS — CID 168925246

IUPAC2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole
SMILESC(#CC1CCOCC1)c1nccs1
InChIInChI=1S/C10H11NOS/c1(2-10-11-5-8-13-10)9-3-6-12-7-4-9/h5,8-9H,3-4,6-7H2
InChIKeyPYBVECOEISVLHN-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.92
Rot. Bonds

About 2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole

2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole (PubChem CID 168925246) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole
PubChem CID168925246
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole
SMILESC(#CC1CCOCC1)c1nccs1
InChIInChI=1S/C10H11NOS/c1(2-10-11-5-8-13-10)9-3-6-12-7-4-9/h5,8-9H,3-4,6-7H2
InChIKeyPYBVECOEISVLHN-UHFFFAOYSA-N
XLogP1.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(oxan-4-yl)ethynyl]-1,3-thiazole?
The IUPAC name of 2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole (CID 168925246) is 2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole?
The canonical SMILES for 2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole is C(#CC1CCOCC1)c1nccs1.
What is the InChIKey of 2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole?
The InChIKey is PYBVECOEISVLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1(2-10-11-5-8-13-10)9-3-6-12-7-4-9/h5,8-9H,3-4,6-7H2.
What are the key properties of 2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole?
2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole has a molecular weight of 193.27 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-4-yl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 168925246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).