1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one

C17H20O2S — CID 105099876

IUPAC1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one
SMILESCCCCOc1ccc(C(=O)CCc2ccsc2)cc1
InChIInChI=1S/C17H20O2S/c1-2-3-11-19-16-7-5-15(6-8-16)17(18)9-4-14-10-12-20-13-14/h5-8,10,12-13H,2-4,9,11H2,1H3
InChIKeyUWHSHMMFJCFOFI-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.74
Rot. Bonds8

About 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one

1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one (PubChem CID 105099876) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one
PubChem CID105099876
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Name1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one
SMILESCCCCOc1ccc(C(=O)CCc2ccsc2)cc1
InChIInChI=1S/C17H20O2S/c1-2-3-11-19-16-7-5-15(6-8-16)17(18)9-4-14-10-12-20-13-14/h5-8,10,12-13H,2-4,9,11H2,1H3
InChIKeyUWHSHMMFJCFOFI-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.74
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

1-(4-aminophenyl)-3-thiophen-3-ylpropan-1-one
CID 116548804
1-[4-(2-aminoethyl)phenyl]-3-thiophen-3-ylpropan-1-one
CID 116577708
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
3-butoxy-1-thiophen-3-ylpropan-1-one
CID 115001826
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
3-(4-butylphenoxy)-1-phenylpropan-1-one
CID 116692186
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one (CID 105099876) is 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one is CCCCOc1ccc(C(=O)CCc2ccsc2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one?
The InChIKey is UWHSHMMFJCFOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2S/c1-2-3-11-19-16-7-5-15(6-8-16)17(18)9-4-14-10-12-20-13-14/h5-8,10,12-13H,2-4,9,11H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one?
1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one has a molecular weight of 288.41 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 105099876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).