3-but-3-enyl-2H-1,3-thiazole

C7H11NS — CID 54573001

IUPAC3-but-3-enyl-2H-1,3-thiazole
SMILESC=CCCN1C=CSC1
InChIInChI=1S/C7H11NS/c1-2-3-4-8-5-6-9-7-8/h2,5-6H,1,3-4,7H2
InChIKeyZUKKKQBJQXTNQA-UHFFFAOYSA-N
MW141.24 g/mol
LogP2.04
Rot. Bonds3

About 3-but-3-enyl-2H-1,3-thiazole

3-but-3-enyl-2H-1,3-thiazole (PubChem CID 54573001) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 3-but-3-enyl-2H-1,3-thiazole.

Molecular Properties

Compound Name3-but-3-enyl-2H-1,3-thiazole
PubChem CID54573001
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name3-but-3-enyl-2H-1,3-thiazole
SMILESC=CCCN1C=CSC1
InChIInChI=1S/C7H11NS/c1-2-3-4-8-5-6-9-7-8/h2,5-6H,1,3-4,7H2
InChIKeyZUKKKQBJQXTNQA-UHFFFAOYSA-N
XLogP2.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2H-1,3-thiazole?
The IUPAC name of 3-but-3-enyl-2H-1,3-thiazole (CID 54573001) is 3-but-3-enyl-2H-1,3-thiazole.
What is the SMILES notation for 3-but-3-enyl-2H-1,3-thiazole?
The canonical SMILES for 3-but-3-enyl-2H-1,3-thiazole is C=CCCN1C=CSC1.
What is the InChIKey of 3-but-3-enyl-2H-1,3-thiazole?
The InChIKey is ZUKKKQBJQXTNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-2-3-4-8-5-6-9-7-8/h2,5-6H,1,3-4,7H2.
What are the key properties of 3-but-3-enyl-2H-1,3-thiazole?
3-but-3-enyl-2H-1,3-thiazole has a molecular weight of 141.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2H-1,3-thiazole is sourced from PubChem (CID 54573001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).