1-(1,3-thiazol-2-yl)butan-1-one

C7H9NOS — CID 22291405

IUPAC1-(1,3-thiazol-2-yl)butan-1-one
SMILESCCCC(=O)c1nccs1
InChIInChI=1S/C7H9NOS/c1-2-3-6(9)7-8-4-5-10-7/h4-5H,2-3H2,1H3
InChIKeyPKZQHUSSGTVETH-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.13
Rot. Bonds3

About 1-(1,3-thiazol-2-yl)butan-1-one

1-(1,3-thiazol-2-yl)butan-1-one (PubChem CID 22291405) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)butan-1-one
PubChem CID22291405
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name1-(1,3-thiazol-2-yl)butan-1-one
SMILESCCCC(=O)c1nccs1
InChIInChI=1S/C7H9NOS/c1-2-3-6(9)7-8-4-5-10-7/h4-5H,2-3H2,1H3
InChIKeyPKZQHUSSGTVETH-UHFFFAOYSA-N
XLogP2.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)butan-1-one?
The IUPAC name of 1-(1,3-thiazol-2-yl)butan-1-one (CID 22291405) is 1-(1,3-thiazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)butan-1-one?
The canonical SMILES for 1-(1,3-thiazol-2-yl)butan-1-one is CCCC(=O)c1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)butan-1-one?
The InChIKey is PKZQHUSSGTVETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-2-3-6(9)7-8-4-5-10-7/h4-5H,2-3H2,1H3.
What are the key properties of 1-(1,3-thiazol-2-yl)butan-1-one?
1-(1,3-thiazol-2-yl)butan-1-one has a molecular weight of 155.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)butan-1-one is sourced from PubChem (CID 22291405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).