4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one

C13H18O3S — CID 61288204

IUPAC4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCOC1CCOCC1)c1cccs1
InChIInChI=1S/C13H18O3S/c14-12(13-4-2-10-17-13)3-1-7-16-11-5-8-15-9-6-11/h2,4,10-11H,1,3,5-9H2
InChIKeyRYWQNGHJVIKDAI-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.91
Rot. Bonds6

About 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one

4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one (PubChem CID 61288204) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one
PubChem CID61288204
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCOC1CCOCC1)c1cccs1
InChIInChI=1S/C13H18O3S/c14-12(13-4-2-10-17-13)3-1-7-16-11-5-8-15-9-6-11/h2,4,10-11H,1,3,5-9H2
InChIKeyRYWQNGHJVIKDAI-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119661499
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
CID 79113092
4-(2-chlorophenoxy)-1-thiophen-2-ylbutan-1-one
CID 62030266
4-but-2-enoxy-1-thiophen-2-ylbutan-1-one
CID 76938202
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
4-cyclohexylsulfinyl-1-thiophen-2-ylbutan-1-one
CID 64641156
4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 79325972
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one (CID 61288204) is 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one is O=C(CCCOC1CCOCC1)c1cccs1.
What is the InChIKey of 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one?
The InChIKey is RYWQNGHJVIKDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c14-12(13-4-2-10-17-13)3-1-7-16-11-5-8-15-9-6-11/h2,4,10-11H,1,3,5-9H2.
What are the key properties of 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one?
4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one has a molecular weight of 254.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 61288204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).