4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one

C8H11NO2S — CID 114854166

IUPAC4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one
SMILESCOCCCC(=O)c1cncs1
InChIInChI=1S/C8H11NO2S/c1-11-4-2-3-7(10)8-5-9-6-12-8/h5-6H,2-4H2,1H3
InChIKeyDMXRFEWCJQDJJT-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.75
Rot. Bonds5

About 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one

4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one (PubChem CID 114854166) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one
PubChem CID114854166
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one
SMILESCOCCCC(=O)c1cncs1
InChIInChI=1S/C8H11NO2S/c1-11-4-2-3-7(10)8-5-9-6-12-8/h5-6H,2-4H2,1H3
InChIKeyDMXRFEWCJQDJJT-UHFFFAOYSA-N
XLogP1.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(1,3-thiazol-5-yl)pent-4-en-1-one
CID 114473677
1-(1,3-thiazol-5-yl)propan-1-one
CID 54522425
1-(1H-imidazol-5-yl)-4-methoxybutan-1-one
CID 89326565
4-methoxy-1-pyrazin-2-ylbutan-1-one
CID 62620232
1,2-bis(1,3-thiazol-5-yl)ethanone
CID 112642435
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
lithium 1,3-thiazole-5-carboxylate
CID 67211399
N'-(1,3-thiazole-5-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 139226744
1,3-thiazole-5-carboxamide;hydrobromide
CID 164945589
1-(4-amino-3-pyridinyl)-4-methoxybutan-1-one
CID 65094552
1-(3-fluoro-4-pyridinyl)-4-methoxybutan-1-one
CID 104737858
3-amino-6-methoxy-1-(1,3-thiazol-5-yl)hexan-2-one
CID 116593776

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one?
The IUPAC name of 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one (CID 114854166) is 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one.
What is the SMILES notation for 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one?
The canonical SMILES for 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one is COCCCC(=O)c1cncs1.
What is the InChIKey of 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one?
The InChIKey is DMXRFEWCJQDJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-11-4-2-3-7(10)8-5-9-6-12-8/h5-6H,2-4H2,1H3.
What are the key properties of 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one?
4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one has a molecular weight of 185.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(1,3-thiazol-5-yl)butan-1-one is sourced from PubChem (CID 114854166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).