4-pentoxy-1-thiophen-2-ylbutan-1-one

C13H20O2S — CID 43793850

IUPAC4-pentoxy-1-thiophen-2-ylbutan-1-one
SMILESCCCCCOCCCC(=O)c1cccs1
InChIInChI=1S/C13H20O2S/c1-2-3-4-9-15-10-5-7-12(14)13-8-6-11-16-13/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyYCVONVSYUXRAIS-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.92
Rot. Bonds9

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

4-pentoxy-1-thiophen-2-ylbutan-1-one (PubChem CID 43793850) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 4-pentoxy-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-pentoxy-1-thiophen-2-ylbutan-1-one
PubChem CID43793850
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name4-pentoxy-1-thiophen-2-ylbutan-1-one
SMILESCCCCCOCCCC(=O)c1cccs1
InChIInChI=1S/C13H20O2S/c1-2-3-4-9-15-10-5-7-12(14)13-8-6-11-16-13/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyYCVONVSYUXRAIS-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.92
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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Related Compounds

4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
4-but-2-enoxy-1-thiophen-2-ylbutan-1-one
CID 76938202
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
4-pent-4-enoxy-1-thiophen-2-ylbutan-1-one
CID 79113092
1-thiophen-2-yloctadec-9-en-1-one
CID 66809162
heptyl thiophene-2-carboxylate
CID 574115
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
N-(4-hexoxyphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796389
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-pentoxy-1-thiophen-2-ylbutan-1-one (CID 43793850) is 4-pentoxy-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-pentoxy-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-pentoxy-1-thiophen-2-ylbutan-1-one is CCCCCOCCCC(=O)c1cccs1.
What is the InChIKey of 4-pentoxy-1-thiophen-2-ylbutan-1-one?
The InChIKey is YCVONVSYUXRAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-2-3-4-9-15-10-5-7-12(14)13-8-6-11-16-13/h6,8,11H,2-5,7,9-10H2,1H3.
What are the key properties of 4-pentoxy-1-thiophen-2-ylbutan-1-one?
4-pentoxy-1-thiophen-2-ylbutan-1-one has a molecular weight of 240.37 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 43793850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).