2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole

C8H9NOS — CID 86669572

IUPAC2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole
SMILESC#CC(C)(OC)c1nccs1
InChIInChI=1S/C8H9NOS/c1-4-8(2,10-3)7-9-5-6-11-7/h1,5-6H,2-3H3
InChIKeyKMISONHHMFKJMN-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.64
Rot. Bonds2

About 2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole

2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole (PubChem CID 86669572) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole
PubChem CID86669572
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole
SMILESC#CC(C)(OC)c1nccs1
InChIInChI=1S/C8H9NOS/c1-4-8(2,10-3)7-9-5-6-11-7/h1,5-6H,2-3H3
InChIKeyKMISONHHMFKJMN-UHFFFAOYSA-N
XLogP1.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.64
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-methoxybut-3-yn-2-yl)-1,3-thiazole?
The IUPAC name of 2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole (CID 86669572) is 2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole?
The canonical SMILES for 2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole is C#CC(C)(OC)c1nccs1.
What is the InChIKey of 2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole?
The InChIKey is KMISONHHMFKJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-4-8(2,10-3)7-9-5-6-11-7/h1,5-6H,2-3H3.
What are the key properties of 2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole?
2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole has a molecular weight of 167.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxybut-3-yn-2-yl)-1,3-thiazole is sourced from PubChem (CID 86669572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).