4-methoxy-1-thiophen-2-ylbutan-1-one

C9H12O2S — CID 43793506

IUPAC4-methoxy-1-thiophen-2-ylbutan-1-one
SMILESCOCCCC(=O)c1cccs1
InChIInChI=1S/C9H12O2S/c1-11-6-2-4-8(10)9-5-3-7-12-9/h3,5,7H,2,4,6H2,1H3
InChIKeyALFOCPUYOPCJOS-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.36
Rot. Bonds5

About 4-methoxy-1-thiophen-2-ylbutan-1-one

4-methoxy-1-thiophen-2-ylbutan-1-one (PubChem CID 43793506) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-methoxy-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-methoxy-1-thiophen-2-ylbutan-1-one
PubChem CID43793506
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name4-methoxy-1-thiophen-2-ylbutan-1-one
SMILESCOCCCC(=O)c1cccs1
InChIInChI=1S/C9H12O2S/c1-11-6-2-4-8(10)9-5-3-7-12-9/h3,5,7H,2,4,6H2,1H3
InChIKeyALFOCPUYOPCJOS-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-methoxy-1-thiophen-2-ylbutan-1-one (CID 43793506) is 4-methoxy-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-methoxy-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-methoxy-1-thiophen-2-ylbutan-1-one is COCCCC(=O)c1cccs1.
What is the InChIKey of 4-methoxy-1-thiophen-2-ylbutan-1-one?
The InChIKey is ALFOCPUYOPCJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-11-6-2-4-8(10)9-5-3-7-12-9/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 4-methoxy-1-thiophen-2-ylbutan-1-one?
4-methoxy-1-thiophen-2-ylbutan-1-one has a molecular weight of 184.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 43793506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).