3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole

C8H10N2OS — CID 90741617

IUPAC3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole
SMILESCC#CCOc1nsc(CC)n1
InChIInChI=1S/C8H10N2OS/c1-3-5-6-11-8-9-7(4-2)12-10-8/h4,6H2,1-2H3
InChIKeyBWXOSZGEWBAJBA-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.50
Rot. Bonds3

About 3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole

3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole (PubChem CID 90741617) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole
PubChem CID90741617
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole
SMILESCC#CCOc1nsc(CC)n1
InChIInChI=1S/C8H10N2OS/c1-3-5-6-11-8-9-7(4-2)12-10-8/h4,6H2,1-2H3
InChIKeyBWXOSZGEWBAJBA-UHFFFAOYSA-N
XLogP1.50
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole?
The IUPAC name of 3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole (CID 90741617) is 3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole is CC#CCOc1nsc(CC)n1.
What is the InChIKey of 3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole?
The InChIKey is BWXOSZGEWBAJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-3-5-6-11-8-9-7(4-2)12-10-8/h4,6H2,1-2H3.
What are the key properties of 3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole?
3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole has a molecular weight of 182.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxy-5-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 90741617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).