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

C7H11NS — CID 91026723

IUPAC1-but-2-enyl-2H-1,3-thiazole
SMILESCC=CCS1=CC=NC1
InChIInChI=1S/C7H11NS/c1-2-3-5-9-6-4-8-7-9/h2-4,6H,5,7H2,1H3
InChIKeyMDSLLODEAQIVNV-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.68
Rot. Bonds2

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

1-but-2-enyl-2H-1,3-thiazole (PubChem CID 91026723) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 1-but-2-enyl-2H-1,3-thiazole.

Molecular Properties

Compound Name1-but-2-enyl-2H-1,3-thiazole
PubChem CID91026723
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name1-but-2-enyl-2H-1,3-thiazole
SMILESCC=CCS1=CC=NC1
InChIInChI=1S/C7H11NS/c1-2-3-5-9-6-4-8-7-9/h2-4,6H,5,7H2,1H3
InChIKeyMDSLLODEAQIVNV-UHFFFAOYSA-N
XLogP1.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-2H-1,3-thiazole?
The IUPAC name of 1-but-2-enyl-2H-1,3-thiazole (CID 91026723) is 1-but-2-enyl-2H-1,3-thiazole.
What is the SMILES notation for 1-but-2-enyl-2H-1,3-thiazole?
The canonical SMILES for 1-but-2-enyl-2H-1,3-thiazole is CC=CCS1=CC=NC1.
What is the InChIKey of 1-but-2-enyl-2H-1,3-thiazole?
The InChIKey is MDSLLODEAQIVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-2-3-5-9-6-4-8-7-9/h2-4,6H,5,7H2,1H3.
What are the key properties of 1-but-2-enyl-2H-1,3-thiazole?
1-but-2-enyl-2H-1,3-thiazole has a molecular weight of 141.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-2H-1,3-thiazole is sourced from PubChem (CID 91026723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).