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

C6H5ClN2OS — CID 106794851

IUPAC3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole
SMILESC#CCCOc1nsnc1Cl
InChIInChI=1S/C6H5ClN2OS/c1-2-3-4-10-6-5(7)8-11-9-6/h1H,3-4H2
InChIKeyBGWFRHAJQPCZHT-UHFFFAOYSA-N
MW188.64 g/mol
LogP1.59
Rot. Bonds3

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

3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole (PubChem CID 106794851) has the molecular formula C6H5ClN2OS and a molecular weight of 188.64 g/mol. Its IUPAC name is 3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole
PubChem CID106794851
Molecular FormulaC6H5ClN2OS
Molecular Weight188.64 g/mol
Exact Mass187.98
IUPAC Name3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole
SMILESC#CCCOc1nsnc1Cl
InChIInChI=1S/C6H5ClN2OS/c1-2-3-4-10-6-5(7)8-11-9-6/h1H,3-4H2
InChIKeyBGWFRHAJQPCZHT-UHFFFAOYSA-N
XLogP1.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.64
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole (CID 106794851) is 3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole is C#CCCOc1nsnc1Cl.
What is the InChIKey of 3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole?
The InChIKey is BGWFRHAJQPCZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2OS/c1-2-3-4-10-6-5(7)8-11-9-6/h1H,3-4H2.
What are the key properties of 3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole?
3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole has a molecular weight of 188.64 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 106794851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).